Propylene oxide(PO)is an important petrochemical materials used to produce downstream products such as propylene glycol(PG),polyether polyols,and dipropylene glycol(DPG).Among these,DPG is commonly used as a solvent f...Propylene oxide(PO)is an important petrochemical materials used to produce downstream products such as propylene glycol(PG),polyether polyols,and dipropylene glycol(DPG).Among these,DPG is commonly used as a solvent for fragrances,cosmetics,food additives,and detergents,and can also be served as a moisturizer in cosmetics,showing broad application prospects.The distribution of DPG isomers in the products synthesized from PO and PG has a significant impactΔrGΔrHΔfHθΔfGθPO+PG⇌DPG PO+DPG⇌TPG PG+PG⇌DPG+H_(2)O PG+DPG⇌TPG+H_(2)O on the quality of the products.Therefore,conducting thermodynamic calculation on the reaction of PO and PG to synthesize DPG can provide a theoretical basis for practical operations and product distribution regulation.So,in this paper,the thermodynamic parameters of PO,1,2-PG,H_(2)O,tripropylene glycol(TPG)and three isomers of DPG under different reaction conditions is calculated.Additionally,the,and lnK for four potential reactions at various reaction temperatures and pressures are calculated.By designing isodesmic reactions and combining the results of thermodynamic calculations,the and for the isomers of DPG are obtained,and the relative error is less than 7%.The results show that in the process of preparing DPG by PO and PG,when PO∶PG=1,the reaction temperature ranges from 298.15 to 413.15 K,and the pressure ranges from 101.325 to 506.625 kPa,the reactions of and are thermodynamically spontaneous.While the reactions of and are thermodynamically unspontaneous.The optimal reaction temperature and pressure are 413.15 K and 101.325 kPa.The thermodynamic stability of the three isomers is DPG1>DPG2>DPG3 under standard conditions.The accuracy of the computational results is verified through experimental design,and based on this,the factors affecting product distribution are analyzed.展开更多
Given the considerable global interest in the preparation of Ti and TiC,a novel reduction method for TiO_(2) in a CH_(4)-H_(2) atmosphere was proposed,and the reduction thermodynamic behavior,phase equilibrium,and ene...Given the considerable global interest in the preparation of Ti and TiC,a novel reduction method for TiO_(2) in a CH_(4)-H_(2) atmosphere was proposed,and the reduction thermodynamic behavior,phase equilibrium,and energy consumption of TiO_(2) during its reaction with a CH_(4)-H_(2) gas mixture were investigated.The results indicate that the reaction proceeds via a stepwise reduction pathway from TiO_(2) to Ti(C,O),with the Magnéli phase(TinO_(2n-1))and Ti_(3)O_(5) serving as intermediate phases.Notably,the reduction of TiO_(2) by H_(2) is more challenging than that by CH_(4),which may be attributed to the inhibitory effect of H_(2) on the surface carbon precipitation.For the complete carbonization of 1 mol TiO_(2),the total energy required at 1000,1100,and 1200℃is 1159,925,and 977 kJ/mol,respectively,which may be related to the shift of gas-phase equilibrium and the increase in side reactions at high temperatures.展开更多
With the legislative development,the organic and inorganic composition separation has become the primary requirement for sewer sediment disposal,however the relevant technology has been rarely reported and the driving...With the legislative development,the organic and inorganic composition separation has become the primary requirement for sewer sediment disposal,however the relevant technology has been rarely reported and the driving mechanism was still unclear.In this study,direct disintegration of biopolymers and indirect broken of connection point were investigated on the hydrolysis and component separation.Three typical sewer sediment treatment approaches,i.e.,alkaline,thermal and cation exchange treatments were proposed,which represented the hydrolysis-driving forces of chemical hydrolysis,physical hydrolysis and innovative cation bridging break-age.The results showed that the organic and inorganic separation rates of sewer sediment driven by alkaline,thermal and cation exchange treatments reached 21.26%,23.80%,and 19.56%-48.0%,respectively,compared to 4.43%in control.The secondary structure of proteins was disrupted,transitioning from𝛼α-helix to𝛽β-turn and random coil.Meanwhile,much biopolymers were released from solid to the liquid phase.From thermody-namic perspective,sewer sediment deposition was controlled by short-range interfacial interactions described by extended Derjaguin-Landau-Verwey-Overbeek theory.Additionally,the separation of organic and inorganic components was positively correlated with the thermodynamic parameters(Corr=0.87),highlighted the robust-ness of various driving forces.And the flocculation energy barriers were 2.40(alkaline),1.60 times(thermal),and 4.02–4.97 times(cation exchange)compared to control group.The findings revealed the contrition differ-ence of direct disintegration of gelatinous biopolymers and indirect breakage of composition connection sites in sediment composition separation,filling the critical gaps in understanding the specific mechanisms of sediment biopolymer disintegration and intermolecular connection breakage.展开更多
Quantum dot systems emerge as promising platforms for studying nanoscale thermoelectric effects and quantum fluctuation phenomena.In this work,we investigate the thermodynamic performance of a Coulomb-blockaded quantu...Quantum dot systems emerge as promising platforms for studying nanoscale thermoelectric effects and quantum fluctuation phenomena.In this work,we investigate the thermodynamic performance of a Coulomb-blockaded quantum dot operating as a quantum heat engine using the quantum master equation approach.By incorporating full counting statistics,we analyze both average transport properties and current fluctuations in this nanoscale system.We demonstrate that electron-electron interactions significantly enhance thermoelectric performance by increasing both the output power and energy conversion efficiency.Furthermore,we show that Coulomb interactions suppress current fluctuations while preserving the validity of the thermodynamic uncertainty relation.Our results provide important insights into the interplay between quantum effects and thermodynamic principles in nanoscale heat engines.展开更多
(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperatu...(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperature properties.This study systematically investigates the mechanical properties of(NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory,combined with the Debye-Grüneisen model,to explore the variations in their thermophysical properties with temperature(0–2000 K)and pressure(0–30 GPa).Thermodynamically,the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in(NbZrHfTi)C.The calculated results of the elastic stiffness constant indicate that the material meets the mechanical stability criteria of the cubic crystal system,further confirming the structural stability.Through evaluation of key mechanical parameters—bulk modulus,shear modulus,Young’s modulus,and Poisson’s ratio—we provide comprehensive insight into the macro-mechanical behaviour of the material and its correlation with the underlying microstructure.Notably,compared to traditional binary carbides and their average properties,(NbZrHfTi)C exhibits higher Vickers hardness(Approximately 28.5 GPa)and fracture toughness(Approximately 3.4 MPa⋅m^(1/2)),which can be primarily attributed to the lattice distortion and solid-solution strengthening mechanism.The study also utilizes the quasi-harmonic approximation method to predict the material’s thermophysical properties,including Debye temperature(initial value around 563 K),thermal expansion coefficient(approximately 8.9×10^(−6) K−1 at 2000 K),and other key parameters such as heat capacity at constant volume.The results show that within the studied pressure and temperature ranges,(NbZrHfTi)C consistently maintains a stable phase structure and good thermomechanical properties.The thermal expansion coefficient increasing with temperature,while heat capacity approaches the Dulong-Petit limit at elevated temperatures.These findings underscore the potential of(NbZrHfTi)C applications in ultra-high temperature thermal protection systems,cutting tool coatings,and nuclear structural materials.展开更多
Activation pruning reduces neural network complexity by eliminating low-importance neuron activations,yet identifying the critical pruning threshold—beyond which accuracy rapidly deteriorates—remains computationally...Activation pruning reduces neural network complexity by eliminating low-importance neuron activations,yet identifying the critical pruning threshold—beyond which accuracy rapidly deteriorates—remains computationally expensive and typically requires exhaustive search.We introduce a thermodynamics-inspired framework that treats activation distributions as energy-filtered physical systems and employs the free energy of activations as a principled evaluation metric.Phase-transition-like phenomena in the free-energy profile—such as extrema,inflection points,and curvature changes—yield reliable estimates of the critical pruning threshold,providing a theoretically grounded means of predicting sharp accuracy degradation.To further enhance efficiency,we propose a renormalized free energy technique that approximates full-evaluation free energy using only the activation distribution of the unpruned network.This eliminates repeated forward passes,dramatically reducing computational overhead and achieving speedups of up to 550×for MLPs.Extensive experiments across diverse vision architectures(MLP,CNN,ResNet,MobileNet,Vision Transformer)and text models(LSTM,BERT,ELECTRA,T5,GPT-2)on multiple datasets validate the generality,robustness,and computational efficiency of our approach.Overall,this work establishes a theoretically grounded and practically effective framework for activation pruning,bridging the gap between analytical understanding and efficient deployment of sparse neural networks.展开更多
The direct reduction process can reduce carbon emissions by over 50%compared to traditional blast furnace ironmaking.Carbon deposition and carburization are critical for ensuring process stability and economic viabili...The direct reduction process can reduce carbon emissions by over 50%compared to traditional blast furnace ironmaking.Carbon deposition and carburization are critical for ensuring process stability and economic viability.Thermodynamic phase diagrams were developed to intuitively represent carbon deposition and carburization preferences in CH4-CO-H_(2) ternary atmospheres.High carbon potential and low oxygen potential significantly enhance carbon deposition and carburization.Increasing temperature from 500 to 1000℃ shifts the dominant reactions from CO-based to CH_(4)-based,increasing maximum carbon deposition from 0.55 to 0.80 mol and carburization from 0.25 to 0.80 mol per mole of reducing gas.Increasing pressure suppresses CH4-based reactions while promoting CO-based reactions,reducing maximum carbon deposition from 0.8 to~0.7 mol and increasing maximum carburization from 0.80 to 0.85 mol per mole of reducing gas.Equilibrium phase diagrams for various carbides were also developed,revealing preferences for Fe_(3)C_(2),Fe_(7)C_(3),Fe_(5)C_(2),and Fe_(3)C as the Fe/C ratio increases.Higher temperatures and CH_(4) concentrations favor the formation of carbides with higher carbon content.Carburization preferences under typical Energiron ZR and Midrex atmospheres were highlighted,and the higher carbon content in direct reduction iron produced by the Energiron ZR process was thermodynamically confirmed.展开更多
Leveraging high-precision lattice QCD data on the equation of state and baryon number susceptibility at a vanishing chemical potential,we constructed a Bayesian holographic QCD model and systematically analyzed the th...Leveraging high-precision lattice QCD data on the equation of state and baryon number susceptibility at a vanishing chemical potential,we constructed a Bayesian holographic QCD model and systematically analyzed the thermodynamic properties of heavy quarkonium in QCD matter under varying temperatures and chemical potentials.We computed the quark-antiquark interquark distance,potential energy,entropy,binding energy,and internal energy.We present detailed posterior distribution results of the thermodynamic quantities of heavy quarkonium,including maximum a posteriori(MAP)value estimates and 95%confidence levels(CL).Through numerical simulations and theoretical analysis,we find that an increase in the temperature and chemical potential reduces the quark distance,thereby facilitating the dissociation of heavy quarkonium and leading to a suppressed potential energy.The increase in temperature and chemical potential also raises the entropy and entropy force,further accelerating the dissociation of heavy quarkonium.The calculated results of binding energy indicate that a higher temperature and chemical potential enhance the tendency of heavy quarkonium to dissociate into free quarks.The internal energy also increases with rising temperature and chemical potential.These findings provide significant theoretical insights into the properties of strongly interacting matter under extreme conditions and lay a solid foundation for the interpretation and validation of future experimental data.Finally,we also present the results for the free energy,entropy,and internal energy of a single quark.展开更多
The precise tuning of magnetic nanoparticle size and magnetic domains,thereby shaping magnetic properties.However,the dynamic evolution mechanisms of magnetic domain configurations in relation to electromagnetic(EM)at...The precise tuning of magnetic nanoparticle size and magnetic domains,thereby shaping magnetic properties.However,the dynamic evolution mechanisms of magnetic domain configurations in relation to electromagnetic(EM)attenuation behavior remain poorly understood.To address this gap,a thermodynamically controlled periodic coordination strategy is proposed to achieve precise modulation of magnetic nanoparticle spacing.This approach unveils the evolution of magnetic domain configurations,progressing from individual to coupled and ultimately to crosslinked domain configurations.A unique magnetic coupling phenomenon surpasses the Snoek limit in low-frequency range,which is observed through micromagnetic simulation.The crosslinked magnetic configuration achieves effective low-frequency EM wave absorption at 3.68 GHz,encompassing nearly the entire C-band.This exceptional magnetic interaction significantly enhances radar camouflage and thermal insulation properties.Additionally,a robust gradient metamaterial design extends coverage across the full band(2–40 GHz),effectively mitigating the impact of EM pollution on human health and environment.This comprehensive study elucidates the evolution mechanisms of magnetic domain configurations,addresses gaps in dynamic magnetic modulation,and provides novel insights for the development of high-performance,low-frequency EM wave absorption materials.展开更多
Using a dynamic laser monitoring technique,the solubility of 3-nitro-1,2,4-triazole-5-one(NTO)was investigated in two different binary systems,namely hydroxylamine nitrate(HAN)-water and boric acid(HB)-water ranging f...Using a dynamic laser monitoring technique,the solubility of 3-nitro-1,2,4-triazole-5-one(NTO)was investigated in two different binary systems,namely hydroxylamine nitrate(HAN)-water and boric acid(HB)-water ranging from 278.15 K to 318.15 K.The solubility in each system was found to be positively correlated with temperature.Furthermore,solubility data were analyzed using four equations:the modified Apelblat equation,Van’t Hoff equation,λh equation and CNIBS/R-K equations,and they provided satisfactory results for both two systems.The average root-mean-square deviation(105RMSD)values for these models were less than 13.93.Calculations utilizing the Van’t Hoff equation and Gibbs equations facilitated the derivation of apparent thermodynamic properties of NTO dissolution in the two systems,including values for Gibbs free energy,enthalpy and entropy.The%ζ_(H)is larger than%ζ_(TS),and all the%ζ_(H)data are≥58.63%,indicating that the enthalpy make a greater contribution than entropy to theΔG_(soln)^(Θ).展开更多
The comprehension of universal thermodynamic behaviors in the supercritical region is crucial for examining the characteristics of black hole systems under high temperature and pressure.This study is devoted to the an...The comprehension of universal thermodynamic behaviors in the supercritical region is crucial for examining the characteristics of black hole systems under high temperature and pressure.This study is devoted to the analysis of characteristic lines and crossover behaviors within the supercritical region.By making use of the free energy,we introduce three key thermodynamic quantities:scaled variance,skewness,and kurtosis.Our results demonstrate that the Widom line,associated with the maximal scaled variance,can effectively differentiate between small and large black hole-like subphases,each displaying distinct thermodynamic behaviors within the supercritical region.Furthermore,by utilizing quasinormal modes,we identify the Frenkel line,offering a dynamic perspective to distinguish between small and large black hole-like subphases.These contribute to a deeper comprehension of black hole subphases in the supercritical region,thus illuminating new facets of black hole thermodynamics.展开更多
We assume exponential corrections to the entropy of 5D charged Ad S black hole solutions,which are derived within the framework of Einstein-Gauss-Bonnet gravity and nonlinear electrodynamics.Additionally,we consider t...We assume exponential corrections to the entropy of 5D charged Ad S black hole solutions,which are derived within the framework of Einstein-Gauss-Bonnet gravity and nonlinear electrodynamics.Additionally,we consider two distinct versions of 5D charged Ad S black holes by setting the parameters q→0 and k→0(where q represents the charge,and k is the non-linear parameter).We investigate these black holes in the extended phase space,where the cosmological constant is interpreted as pressure,demonstrating the first law of black hole thermodynamics.The focus extends to understanding the thermal stability or instability,as well as identifying first and second-order phase transitions.This exploration is carried out through the analysis of various thermodynamic quantities,including heat capacity at constant pressure,Gibbs free energy(GFE),Helmholtz free energy(HFE),and the trace of the Hessian matrix.In order to visualize phase transitions,identify critical points,analyze stability and provide comprehensive analysis,we have made the contour plot of the mentioned thermodynamic quantities and observed that our results are very consistent.These investigations are conducted within the context of exponentially corrected entropies,providing valuable insights into the intricate thermodynamic behavior of these 5D charged Ad S black holes under different parameter limits.展开更多
Thermodynamic modeling is still themostwidely usedmethod to characterize aerosol acidity,a critical physicochemical property of atmospheric aerosols.However,it remains unclear whether gas-aerosol partitioning should b...Thermodynamic modeling is still themostwidely usedmethod to characterize aerosol acidity,a critical physicochemical property of atmospheric aerosols.However,it remains unclear whether gas-aerosol partitioning should be incorporated when thermodynamicmodels are employed to estimate the acidity of coarse particles.In this work,field measurements were conducted at a coastal city in northern China across three seasons,and covered wide ranges of temperature,relative humidity and NH_(3) concentrations.We examined the performance of different modes of ISORROPIA-II(a widely used aerosol thermodynamic model)in estimating aerosol acidity of coarse and fine particles.The M0 mode,which incorporates gas-phase data and runs the model in the forward mode,provided reasonable estimation of aerosol acidity for coarse and fine particles.Compared to M0,the M1 mode,which runs the model in the forward mode but does not include gas-phase data,may capture the general trend of aerosol acidity but underestimates pH for both coarse and fine particles;M2,which runs the model in the reverse mode,results in large errors in estimated aerosol pH for both coarse and fine particles and should not be used for aerosol acidity calculations.However,M1 significantly underestimates liquid water contents for both fine and coarse particles,while M2 provides reliable estimation of liquid water contents.In summary,our work highlights the importance of incorporating gas-aerosol partitioning when estimating coarse particle acidity,and thus may help improve our understanding of acidity of coarse particles.展开更多
Magnesium(Mg)alloys are widely used lightweight structural materials for automobiles and help reduce carbon emissions.However,their use increases the production of Mg alloy scrap,which is recycled at a much lower rate...Magnesium(Mg)alloys are widely used lightweight structural materials for automobiles and help reduce carbon emissions.However,their use increases the production of Mg alloy scrap,which is recycled at a much lower rate than aluminum,and its greater complexity poses challenges to existing recycling processes.Although vacuum distillation can be used to recycle Mg alloy scrap,this requires optimizing and maximizing metal recirculation,but there has been no thermodynamic analysis of this process.In this study,the feasibility and controllability of separating inclusions and 23 metal impurities were evaluated,and their distribution and removal limits were quantified.Thermodynamic analyses and experimental results showed that inclusions and impurity metals of separation coefficient lgβ_(i)≤-5,including Cu,Fe,Co,and Ni below 0.001 ppm,could be removed from the matrix.All Zn entered the recycled Mg,while impurities with-1<lgβ_(i)<-5 such as Li,Ca,and Mn severely affected the purity of the recycled Mg during the later stage of distillation.Therefore,an optimization strategy for vacuum distillation recycling:lower temperatures and higher system pressures for Zn separation in the early stage,and the early termination of the recovery process in the later stage or a continuous supply of raw melt can also prevent contamination during recycling.The alloying elements Al and Zn in Mg alloy scrap can be further recovered and purified by vacuum distillation when economically feasible,to maximize the recycling of metal resources.展开更多
In this work,silicon-carbon hybrid materials were adopted as an example to illustrate the novel strategy to in situ construct heterostructure with adjustable microstructure.Based on the temperature-dependent thermodyn...In this work,silicon-carbon hybrid materials were adopted as an example to illustrate the novel strategy to in situ construct heterostructure with adjustable microstructure.Based on the temperature-dependent thermodynamics and kinetics of reaction between Si and C,the processes for Si nanocrystals growth and C decoration were coupled at different zones of plasma flame according to its temperature and velocity fields by theoretical modeling,aiming to intentionally suppress the formation of undesirable carbide,and enable adjusting the microstructure of each counterpart separately in transient process.As a result,well-controlled Si/C nanocomposites,including nanospheres and nanowires with core-shell structures,were achieved,and this continuous and in-flight route is also potential for large-scale production.Further investigation on the electrochemical properties highlights the advantage of as proposed strategy to efficiently construct heterostructures with superior performance for various applications.展开更多
Mg_(2)V_(2)O_(7)is the most promising candidate for low-temperature co-fired ceramic(LTCC)multilayer devices.Selecting the appropriate precursors strongly requires reliable thermodynamic properties to be defined accur...Mg_(2)V_(2)O_(7)is the most promising candidate for low-temperature co-fired ceramic(LTCC)multilayer devices.Selecting the appropriate precursors strongly requires reliable thermodynamic properties to be defined accurately.In this study,the structural parameters of the Mg_(2)V_(2)O_(7)at ambient temperature indicate that it is crystallized in space group of P2_(1)/c.Notably,Mg_(2)V_(2)O_(7)has low lattice thermal conductivity(k_(L))of 4.77,5.12,and 4.52 W/m K,along the a,b,and c axes,respectively,which originates from the large phonon scattering rate and low phonon group velocity.The α-Mg_(2)V_(2)O_(7)←→β-Mg_(2)V_(2)O_(7) and β-Mg_(2)V_(2)O_(7)←→γ-Mg_(2)V_(2)O_(7)polymorphic transitions occur at 743℃and 908℃with enthalpy change of 1.82±0.04 kJ/mol and 1.51±0.04 kJ/mol,respectively.The endothermic effect at 1083℃ with an enthalpy change of 26.54±0.26 kJ/mol is related to the congruent melting of γ-Mg_(2)V_(2)O_(7).In addition,the molar heat capacity of Mg_(2)V_(2)O_(7) was measured utilizing drop calorimetry at high temperatures.The measured thermodynamic properties were then applied to select precursors for preparing Mg_(2)V_(2)O_(7)via a solid-state reaction,indicating that the V_(2)O_5 and Mg(OH)_(2) precursors are strongly recommended due to their thermodynamic superiority.展开更多
The mechanical and thermodynamic properties of W-Ti alloys(including W_(15)Ti_(1),W_(14)Ti_(2),W_(12)Ti_(4) and W_(8)Ti_(8) alloys)were investigated by the first-principles approach based on density functional theory....The mechanical and thermodynamic properties of W-Ti alloys(including W_(15)Ti_(1),W_(14)Ti_(2),W_(12)Ti_(4) and W_(8)Ti_(8) alloys)were investigated by the first-principles approach based on density functional theory.The results indicate that W-Ti alloys except W_(8)Ti_(8) are thermodynamically stable.The modulus and hardness of W-Ti alloys are smaller than those of pure tungsten and gradually decrease with increasing Ti concentration.However,their B/G ratios and Poisson's ratios exceed those of pure tungsten,suggesting that the introduction of Ti decreases the mechanical strength while enhancing the ductility of W-Ti alloys.The thermal expansion coefficients for W-Ti alloys all surpass those of pure tungsten,indicating that the introduction of titanium exacerbates the thermal expansion behavior of W-Ti alloys.Nevertheless,elevated pressure has the capacity to suppress the thermal expansion tendencies in titanium-doped tungsten alloys.This study offers theoretical insights for the design of nuclear materials by exploring the mechanical and thermodynamic properties of W-Ti alloys.展开更多
Magnesium and magnesium alloys,serving as crucial lightweight structural materials and hydrogen storage elements,find extensive applications in space technology,aviation,automotive,and magnesium-based hydrogen industr...Magnesium and magnesium alloys,serving as crucial lightweight structural materials and hydrogen storage elements,find extensive applications in space technology,aviation,automotive,and magnesium-based hydrogen industries.The global production of primary magnesium has reached approximately 1.2 million tons per year,with anticipated diversification in future applications and significant market demand.Nevertheless,approximately 80%of the world’s primary magnesium is still manufactured through the Pidgeon process,grappling with formidable issues including high energy consumption,massive carbon emission,significant resource depletion,and environmental pollution.The implementation of the relative vacuum method shows potential in breaking through technological challenges in the Pidgeon process,facilitating clean,low-carbon continuous magnesium smelting.This paper begins by introducing the principles of the relative vacuum method.Subsequently,it elucidates various innovative process routes,including relative vacuum ferrosilicon reduction,aluminum thermal reduction co-production of spinel,and aluminum thermal reduction co-production of calcium aluminate.Finally,and thermodynamic foundations of the relative vacuum,a quantitative analysis of the material,energy flows,carbon emission,and production cost for several new processes is conducted,comparing and analyzing them against the Pidgeon process.The study findings reveal that,with identical raw materials,the relative vacuum silicon thermal reduction process significantly decreases raw material consumption,energy consumption,and carbon dioxide emissions by 15.86%,30.89%,and 26.27%,respectively,compared to the Pidgeon process.The relative vacuum process,using magnesite as the raw material and aluminum as the reducing agent,has the lowest magnesium-to-feed ratio,at only 3.385.Additionally,its energy consumption and carbon dioxide emissions are the lowest,at 1.817 tce/t Mg and 7.782 t CO_(2)/t Mg,respectively.The energy consumption and carbon emissions of the relative vacuum magnesium smelting process co-producing calcium aluminate(12CaO·7Al_(2)O_(3),3CaO·Al_(2)O_(3),and CaO·Al_(2)O_(3))are highly correlated with the consumption of dolomite in the raw materials.When the reduction temperature is around 1473.15 K,the critical volume fraction of magnesium vapor for different processes varies within the range of 5%–40%.Production cost analysis shows that the relative vacuum primary magnesium smelting process has significant economic benefits.This paper offers essential data support and theoretical guidance for achieving energy efficiency,carbon reduction in magnesium smelting,and the industrial adoption of innovative processes.展开更多
A series of Al-xSi-yGe filler metals(x=4–12 and y=10–40,wt%)were prepared,and the effect of Si and Ge on microstructure and melting characteristics of filler metals was studied.The thermodynamic model of Al-Si-Ge te...A series of Al-xSi-yGe filler metals(x=4–12 and y=10–40,wt%)were prepared,and the effect of Si and Ge on microstructure and melting characteristics of filler metals was studied.The thermodynamic model of Al-Si-Ge ternary alloy was established to analyze the phase formation mechanism of filler metals based on Miedema model,Tanaka model,and Toop equation.This research provided a basis for the composition optimization of filler metals and the analysis of metallurgical reaction process between filler metals and base materials.Results show that Al-Si-Ge alloy is composed of Al-Ge eutectic phase,Al-Si eutectic phase,and primary Si.Ge addition promotes the precipitation of primary Si.Ge is the main melting point depressant element of filler metals.With the increase in Ge content from 10wt%to 40wt%,the solid phase line of filler metals remains unchanged,whereas the liquidus temperature decreases from 567.65°C to 499.96°C.With the increase in Ge content of filler metal,Ge content in eutectic Si phase is increased,the endothermic peak of Al-Si eutectic reaction according to thermogravimetry curve becomes smoother,and Al-Si eutectic temperature is decreased.Ge addition can reduce the free energy of Al-Si alloy system.The lowest point of free energy is located on Al-Ge side.The eutectic Ge phase with the composition similar to pure Ge composition is the most likely to appear in the microstructure of filler metals,whereas the eutectic Si phase with the composition similar to pure Si composition is the least likely to appear.The thermodynamic calculation results are consistent with the experiment results.展开更多
基金Supported by the Natural Science Foundation of Shanxi Province(202203021221303)the Science and Technology Major Project of Shanxi Province(202005D121002)the Science and Technology Cooperation and Communication Project of Shanxi Province(202304041101016)。
文摘Propylene oxide(PO)is an important petrochemical materials used to produce downstream products such as propylene glycol(PG),polyether polyols,and dipropylene glycol(DPG).Among these,DPG is commonly used as a solvent for fragrances,cosmetics,food additives,and detergents,and can also be served as a moisturizer in cosmetics,showing broad application prospects.The distribution of DPG isomers in the products synthesized from PO and PG has a significant impactΔrGΔrHΔfHθΔfGθPO+PG⇌DPG PO+DPG⇌TPG PG+PG⇌DPG+H_(2)O PG+DPG⇌TPG+H_(2)O on the quality of the products.Therefore,conducting thermodynamic calculation on the reaction of PO and PG to synthesize DPG can provide a theoretical basis for practical operations and product distribution regulation.So,in this paper,the thermodynamic parameters of PO,1,2-PG,H_(2)O,tripropylene glycol(TPG)and three isomers of DPG under different reaction conditions is calculated.Additionally,the,and lnK for four potential reactions at various reaction temperatures and pressures are calculated.By designing isodesmic reactions and combining the results of thermodynamic calculations,the and for the isomers of DPG are obtained,and the relative error is less than 7%.The results show that in the process of preparing DPG by PO and PG,when PO∶PG=1,the reaction temperature ranges from 298.15 to 413.15 K,and the pressure ranges from 101.325 to 506.625 kPa,the reactions of and are thermodynamically spontaneous.While the reactions of and are thermodynamically unspontaneous.The optimal reaction temperature and pressure are 413.15 K and 101.325 kPa.The thermodynamic stability of the three isomers is DPG1>DPG2>DPG3 under standard conditions.The accuracy of the computational results is verified through experimental design,and based on this,the factors affecting product distribution are analyzed.
文摘Given the considerable global interest in the preparation of Ti and TiC,a novel reduction method for TiO_(2) in a CH_(4)-H_(2) atmosphere was proposed,and the reduction thermodynamic behavior,phase equilibrium,and energy consumption of TiO_(2) during its reaction with a CH_(4)-H_(2) gas mixture were investigated.The results indicate that the reaction proceeds via a stepwise reduction pathway from TiO_(2) to Ti(C,O),with the Magnéli phase(TinO_(2n-1))and Ti_(3)O_(5) serving as intermediate phases.Notably,the reduction of TiO_(2) by H_(2) is more challenging than that by CH_(4),which may be attributed to the inhibitory effect of H_(2) on the surface carbon precipitation.For the complete carbonization of 1 mol TiO_(2),the total energy required at 1000,1100,and 1200℃is 1159,925,and 977 kJ/mol,respectively,which may be related to the shift of gas-phase equilibrium and the increase in side reactions at high temperatures.
基金supported by Shaanxi Key Research and Development Program(No.2024SF-YBXM-546)the National Natural Science Foundation of China(No.52470161)the State Key Laboratory of Pollution Control and Resource Reuse Foundation(No.PCRRF21007).
文摘With the legislative development,the organic and inorganic composition separation has become the primary requirement for sewer sediment disposal,however the relevant technology has been rarely reported and the driving mechanism was still unclear.In this study,direct disintegration of biopolymers and indirect broken of connection point were investigated on the hydrolysis and component separation.Three typical sewer sediment treatment approaches,i.e.,alkaline,thermal and cation exchange treatments were proposed,which represented the hydrolysis-driving forces of chemical hydrolysis,physical hydrolysis and innovative cation bridging break-age.The results showed that the organic and inorganic separation rates of sewer sediment driven by alkaline,thermal and cation exchange treatments reached 21.26%,23.80%,and 19.56%-48.0%,respectively,compared to 4.43%in control.The secondary structure of proteins was disrupted,transitioning from𝛼α-helix to𝛽β-turn and random coil.Meanwhile,much biopolymers were released from solid to the liquid phase.From thermody-namic perspective,sewer sediment deposition was controlled by short-range interfacial interactions described by extended Derjaguin-Landau-Verwey-Overbeek theory.Additionally,the separation of organic and inorganic components was positively correlated with the thermodynamic parameters(Corr=0.87),highlighted the robust-ness of various driving forces.And the flocculation energy barriers were 2.40(alkaline),1.60 times(thermal),and 4.02–4.97 times(cation exchange)compared to control group.The findings revealed the contrition differ-ence of direct disintegration of gelatinous biopolymers and indirect breakage of composition connection sites in sediment composition separation,filling the critical gaps in understanding the specific mechanisms of sediment biopolymer disintegration and intermolecular connection breakage.
基金supported by the National Natural Science Foundation of China(Grant No.12305050)the Natural Science Foundation of Jiangsu Higher Education Institutions of China(Grant No.23KJB140017)the Zhejiang Provincial Natural Science Foundation of China(Grant No.LZ25A050001)。
文摘Quantum dot systems emerge as promising platforms for studying nanoscale thermoelectric effects and quantum fluctuation phenomena.In this work,we investigate the thermodynamic performance of a Coulomb-blockaded quantum dot operating as a quantum heat engine using the quantum master equation approach.By incorporating full counting statistics,we analyze both average transport properties and current fluctuations in this nanoscale system.We demonstrate that electron-electron interactions significantly enhance thermoelectric performance by increasing both the output power and energy conversion efficiency.Furthermore,we show that Coulomb interactions suppress current fluctuations while preserving the validity of the thermodynamic uncertainty relation.Our results provide important insights into the interplay between quantum effects and thermodynamic principles in nanoscale heat engines.
基金supported by the National Natural Science Foundation of China(Nos.92166105 and 52005053)High-Tech Industry Science and Technology Innovation Leading Program of Hunan Province(No.2020GK2085)the Science and Technology Innovation Program of Hunan Province(No.2021RC3096).
文摘(NbZrHfTi)C high-entropy ceramics,as an emerging class of ultra-high-temperature materials,have garnered significant interest due to their unique multi-principal-element crystal structure and exceptional hightemperature properties.This study systematically investigates the mechanical properties of(NbZrHfTi)C high-entropy ceramics by employing first-principles density functional theory,combined with the Debye-Grüneisen model,to explore the variations in their thermophysical properties with temperature(0–2000 K)and pressure(0–30 GPa).Thermodynamically,the calculated mixing enthalpy and Gibbs free energy confirm the feasibility of forming a stable single-phase solid solution in(NbZrHfTi)C.The calculated results of the elastic stiffness constant indicate that the material meets the mechanical stability criteria of the cubic crystal system,further confirming the structural stability.Through evaluation of key mechanical parameters—bulk modulus,shear modulus,Young’s modulus,and Poisson’s ratio—we provide comprehensive insight into the macro-mechanical behaviour of the material and its correlation with the underlying microstructure.Notably,compared to traditional binary carbides and their average properties,(NbZrHfTi)C exhibits higher Vickers hardness(Approximately 28.5 GPa)and fracture toughness(Approximately 3.4 MPa⋅m^(1/2)),which can be primarily attributed to the lattice distortion and solid-solution strengthening mechanism.The study also utilizes the quasi-harmonic approximation method to predict the material’s thermophysical properties,including Debye temperature(initial value around 563 K),thermal expansion coefficient(approximately 8.9×10^(−6) K−1 at 2000 K),and other key parameters such as heat capacity at constant volume.The results show that within the studied pressure and temperature ranges,(NbZrHfTi)C consistently maintains a stable phase structure and good thermomechanical properties.The thermal expansion coefficient increasing with temperature,while heat capacity approaches the Dulong-Petit limit at elevated temperatures.These findings underscore the potential of(NbZrHfTi)C applications in ultra-high temperature thermal protection systems,cutting tool coatings,and nuclear structural materials.
基金output of a research project implemented as part of the Basic Research Program at HSE University。
文摘Activation pruning reduces neural network complexity by eliminating low-importance neuron activations,yet identifying the critical pruning threshold—beyond which accuracy rapidly deteriorates—remains computationally expensive and typically requires exhaustive search.We introduce a thermodynamics-inspired framework that treats activation distributions as energy-filtered physical systems and employs the free energy of activations as a principled evaluation metric.Phase-transition-like phenomena in the free-energy profile—such as extrema,inflection points,and curvature changes—yield reliable estimates of the critical pruning threshold,providing a theoretically grounded means of predicting sharp accuracy degradation.To further enhance efficiency,we propose a renormalized free energy technique that approximates full-evaluation free energy using only the activation distribution of the unpruned network.This eliminates repeated forward passes,dramatically reducing computational overhead and achieving speedups of up to 550×for MLPs.Extensive experiments across diverse vision architectures(MLP,CNN,ResNet,MobileNet,Vision Transformer)and text models(LSTM,BERT,ELECTRA,T5,GPT-2)on multiple datasets validate the generality,robustness,and computational efficiency of our approach.Overall,this work establishes a theoretically grounded and practically effective framework for activation pruning,bridging the gap between analytical understanding and efficient deployment of sparse neural networks.
基金the financial support from the National Key R&D Program of China(No.2024YFC2910800)National Natural Science Foundation of China(52404336)+6 种基金China Postdoctoral Science Foundation(2024M750176)Postdoctoral Fellowship Program of CPSF(GZC20240109)the Young Elite Scientist Sponsorship Program by CAST(YESS20210090)Beijing Natural Science Foundation(J210017)the Project of SKLAM(No.KF24-14)China Baowu Low Carbon Metallurgical Technology Innovation Fund under Grant No.20210901Anhui Major Industrial Innovation Program under Contract No.AHZDCYCX-LSDT2023-01.
文摘The direct reduction process can reduce carbon emissions by over 50%compared to traditional blast furnace ironmaking.Carbon deposition and carburization are critical for ensuring process stability and economic viability.Thermodynamic phase diagrams were developed to intuitively represent carbon deposition and carburization preferences in CH4-CO-H_(2) ternary atmospheres.High carbon potential and low oxygen potential significantly enhance carbon deposition and carburization.Increasing temperature from 500 to 1000℃ shifts the dominant reactions from CO-based to CH_(4)-based,increasing maximum carbon deposition from 0.55 to 0.80 mol and carburization from 0.25 to 0.80 mol per mole of reducing gas.Increasing pressure suppresses CH4-based reactions while promoting CO-based reactions,reducing maximum carbon deposition from 0.8 to~0.7 mol and increasing maximum carburization from 0.80 to 0.85 mol per mole of reducing gas.Equilibrium phase diagrams for various carbides were also developed,revealing preferences for Fe_(3)C_(2),Fe_(7)C_(3),Fe_(5)C_(2),and Fe_(3)C as the Fe/C ratio increases.Higher temperatures and CH_(4) concentrations favor the formation of carbides with higher carbon content.Carburization preferences under typical Energiron ZR and Midrex atmospheres were highlighted,and the higher carbon content in direct reduction iron produced by the Energiron ZR process was thermodynamically confirmed.
基金supported in part by the National Key Research and Development Program of China(No.2022YFA1604900)the National Natural Science Foundation of China(NSFC)(Nos.12405154,12235016,12221005,12435009,12275104,92570117)+7 种基金the Strategic Priority Research Program of Chinese Academy of Sciences(No.XDB34030000)the Fundamental Research Funds for the Central UniversitiesOpen fund for Key Laboratories of the Ministry of Education(No.QLPL2024P01)CUHK-Shenzhen University Development Fund(Nos.UDF01003041 and UDF03003041)Shenzhen Peacock Fund(No.2023TC0007)Ministry of Science and Technology of China(No.2024YFA1611004)the European Union–Next Generation EU through the research(No.P2022Z4P4B)“SOPHYA-Sustainable Optimized PHYsics Algorithms:fundamental physics to build an advanced society”under the program PRIN 2022 PNRR of the Italian Ministero dell’Universitàe Ricerca(MUR)。
文摘Leveraging high-precision lattice QCD data on the equation of state and baryon number susceptibility at a vanishing chemical potential,we constructed a Bayesian holographic QCD model and systematically analyzed the thermodynamic properties of heavy quarkonium in QCD matter under varying temperatures and chemical potentials.We computed the quark-antiquark interquark distance,potential energy,entropy,binding energy,and internal energy.We present detailed posterior distribution results of the thermodynamic quantities of heavy quarkonium,including maximum a posteriori(MAP)value estimates and 95%confidence levels(CL).Through numerical simulations and theoretical analysis,we find that an increase in the temperature and chemical potential reduces the quark distance,thereby facilitating the dissociation of heavy quarkonium and leading to a suppressed potential energy.The increase in temperature and chemical potential also raises the entropy and entropy force,further accelerating the dissociation of heavy quarkonium.The calculated results of binding energy indicate that a higher temperature and chemical potential enhance the tendency of heavy quarkonium to dissociate into free quarks.The internal energy also increases with rising temperature and chemical potential.These findings provide significant theoretical insights into the properties of strongly interacting matter under extreme conditions and lay a solid foundation for the interpretation and validation of future experimental data.Finally,we also present the results for the free energy,entropy,and internal energy of a single quark.
基金supported by the National Natural Science Foundation of China(22265021,52231007,and 12327804)the Aeronautical Science Foundation of China(2020Z056056003)Jiangxi Provincial Natural Science Foundation(20232BAB212004).
文摘The precise tuning of magnetic nanoparticle size and magnetic domains,thereby shaping magnetic properties.However,the dynamic evolution mechanisms of magnetic domain configurations in relation to electromagnetic(EM)attenuation behavior remain poorly understood.To address this gap,a thermodynamically controlled periodic coordination strategy is proposed to achieve precise modulation of magnetic nanoparticle spacing.This approach unveils the evolution of magnetic domain configurations,progressing from individual to coupled and ultimately to crosslinked domain configurations.A unique magnetic coupling phenomenon surpasses the Snoek limit in low-frequency range,which is observed through micromagnetic simulation.The crosslinked magnetic configuration achieves effective low-frequency EM wave absorption at 3.68 GHz,encompassing nearly the entire C-band.This exceptional magnetic interaction significantly enhances radar camouflage and thermal insulation properties.Additionally,a robust gradient metamaterial design extends coverage across the full band(2–40 GHz),effectively mitigating the impact of EM pollution on human health and environment.This comprehensive study elucidates the evolution mechanisms of magnetic domain configurations,addresses gaps in dynamic magnetic modulation,and provides novel insights for the development of high-performance,low-frequency EM wave absorption materials.
文摘Using a dynamic laser monitoring technique,the solubility of 3-nitro-1,2,4-triazole-5-one(NTO)was investigated in two different binary systems,namely hydroxylamine nitrate(HAN)-water and boric acid(HB)-water ranging from 278.15 K to 318.15 K.The solubility in each system was found to be positively correlated with temperature.Furthermore,solubility data were analyzed using four equations:the modified Apelblat equation,Van’t Hoff equation,λh equation and CNIBS/R-K equations,and they provided satisfactory results for both two systems.The average root-mean-square deviation(105RMSD)values for these models were less than 13.93.Calculations utilizing the Van’t Hoff equation and Gibbs equations facilitated the derivation of apparent thermodynamic properties of NTO dissolution in the two systems,including values for Gibbs free energy,enthalpy and entropy.The%ζ_(H)is larger than%ζ_(TS),and all the%ζ_(H)data are≥58.63%,indicating that the enthalpy make a greater contribution than entropy to theΔG_(soln)^(Θ).
基金supported by the National Natural Science Foundation of China(Grant Nos.12473001,11975072,11875102,11835009,and 11965013)the National SKA Program of China(Grant Nos.2022SKA0110200 and 2022SKA0110203)+1 种基金the National 111 Project(Grant No.B16009)supported by Yunnan High-level Talent Training Support Plan Young&Elite Talents Project(Grant No.YNWR-QNBJ-2018-181).
文摘The comprehension of universal thermodynamic behaviors in the supercritical region is crucial for examining the characteristics of black hole systems under high temperature and pressure.This study is devoted to the analysis of characteristic lines and crossover behaviors within the supercritical region.By making use of the free energy,we introduce three key thermodynamic quantities:scaled variance,skewness,and kurtosis.Our results demonstrate that the Widom line,associated with the maximal scaled variance,can effectively differentiate between small and large black hole-like subphases,each displaying distinct thermodynamic behaviors within the supercritical region.Furthermore,by utilizing quasinormal modes,we identify the Frenkel line,offering a dynamic perspective to distinguish between small and large black hole-like subphases.These contribute to a deeper comprehension of black hole subphases in the supercritical region,thus illuminating new facets of black hole thermodynamics.
基金the Deanship of Research and Graduate Studies at King Khalid University for funding this work through Large Research Project under Grant No.RGP2/539/45。
文摘We assume exponential corrections to the entropy of 5D charged Ad S black hole solutions,which are derived within the framework of Einstein-Gauss-Bonnet gravity and nonlinear electrodynamics.Additionally,we consider two distinct versions of 5D charged Ad S black holes by setting the parameters q→0 and k→0(where q represents the charge,and k is the non-linear parameter).We investigate these black holes in the extended phase space,where the cosmological constant is interpreted as pressure,demonstrating the first law of black hole thermodynamics.The focus extends to understanding the thermal stability or instability,as well as identifying first and second-order phase transitions.This exploration is carried out through the analysis of various thermodynamic quantities,including heat capacity at constant pressure,Gibbs free energy(GFE),Helmholtz free energy(HFE),and the trace of the Hessian matrix.In order to visualize phase transitions,identify critical points,analyze stability and provide comprehensive analysis,we have made the contour plot of the mentioned thermodynamic quantities and observed that our results are very consistent.These investigations are conducted within the context of exponentially corrected entropies,providing valuable insights into the intricate thermodynamic behavior of these 5D charged Ad S black holes under different parameter limits.
基金supported by the National Natural Science Foundation of China (Nos.42022050 and 42277088)the Guangdong Basic and Applied Basic Research Fund Committee (Nos.2021A1515011248 and 2023A1515012010)the Guangdong Foundation for the Program of Science and Technology Research (No.2020B1212060053).
文摘Thermodynamic modeling is still themostwidely usedmethod to characterize aerosol acidity,a critical physicochemical property of atmospheric aerosols.However,it remains unclear whether gas-aerosol partitioning should be incorporated when thermodynamicmodels are employed to estimate the acidity of coarse particles.In this work,field measurements were conducted at a coastal city in northern China across three seasons,and covered wide ranges of temperature,relative humidity and NH_(3) concentrations.We examined the performance of different modes of ISORROPIA-II(a widely used aerosol thermodynamic model)in estimating aerosol acidity of coarse and fine particles.The M0 mode,which incorporates gas-phase data and runs the model in the forward mode,provided reasonable estimation of aerosol acidity for coarse and fine particles.Compared to M0,the M1 mode,which runs the model in the forward mode but does not include gas-phase data,may capture the general trend of aerosol acidity but underestimates pH for both coarse and fine particles;M2,which runs the model in the reverse mode,results in large errors in estimated aerosol pH for both coarse and fine particles and should not be used for aerosol acidity calculations.However,M1 significantly underestimates liquid water contents for both fine and coarse particles,while M2 provides reliable estimation of liquid water contents.In summary,our work highlights the importance of incorporating gas-aerosol partitioning when estimating coarse particle acidity,and thus may help improve our understanding of acidity of coarse particles.
文摘Magnesium(Mg)alloys are widely used lightweight structural materials for automobiles and help reduce carbon emissions.However,their use increases the production of Mg alloy scrap,which is recycled at a much lower rate than aluminum,and its greater complexity poses challenges to existing recycling processes.Although vacuum distillation can be used to recycle Mg alloy scrap,this requires optimizing and maximizing metal recirculation,but there has been no thermodynamic analysis of this process.In this study,the feasibility and controllability of separating inclusions and 23 metal impurities were evaluated,and their distribution and removal limits were quantified.Thermodynamic analyses and experimental results showed that inclusions and impurity metals of separation coefficient lgβ_(i)≤-5,including Cu,Fe,Co,and Ni below 0.001 ppm,could be removed from the matrix.All Zn entered the recycled Mg,while impurities with-1<lgβ_(i)<-5 such as Li,Ca,and Mn severely affected the purity of the recycled Mg during the later stage of distillation.Therefore,an optimization strategy for vacuum distillation recycling:lower temperatures and higher system pressures for Zn separation in the early stage,and the early termination of the recovery process in the later stage or a continuous supply of raw melt can also prevent contamination during recycling.The alloying elements Al and Zn in Mg alloy scrap can be further recovered and purified by vacuum distillation when economically feasible,to maximize the recycling of metal resources.
基金financially supported by the National Natural Science Foundation of China(No.52174342)Beijing Natural Sci-ence Foundation(No.2232044)Beijing Municipal Education Commission Research Plan General Project(No.KM202410005009).
文摘In this work,silicon-carbon hybrid materials were adopted as an example to illustrate the novel strategy to in situ construct heterostructure with adjustable microstructure.Based on the temperature-dependent thermodynamics and kinetics of reaction between Si and C,the processes for Si nanocrystals growth and C decoration were coupled at different zones of plasma flame according to its temperature and velocity fields by theoretical modeling,aiming to intentionally suppress the formation of undesirable carbide,and enable adjusting the microstructure of each counterpart separately in transient process.As a result,well-controlled Si/C nanocomposites,including nanospheres and nanowires with core-shell structures,were achieved,and this continuous and in-flight route is also potential for large-scale production.Further investigation on the electrochemical properties highlights the advantage of as proposed strategy to efficiently construct heterostructures with superior performance for various applications.
基金supported by the National Key Research and Development Program of China(No.2022YFC3901001-1)the National Natural Science Foundation of China(Grant No.U1902217)financial support from the Chinese Scholarship Council(CSC No.202106050084)。
文摘Mg_(2)V_(2)O_(7)is the most promising candidate for low-temperature co-fired ceramic(LTCC)multilayer devices.Selecting the appropriate precursors strongly requires reliable thermodynamic properties to be defined accurately.In this study,the structural parameters of the Mg_(2)V_(2)O_(7)at ambient temperature indicate that it is crystallized in space group of P2_(1)/c.Notably,Mg_(2)V_(2)O_(7)has low lattice thermal conductivity(k_(L))of 4.77,5.12,and 4.52 W/m K,along the a,b,and c axes,respectively,which originates from the large phonon scattering rate and low phonon group velocity.The α-Mg_(2)V_(2)O_(7)←→β-Mg_(2)V_(2)O_(7) and β-Mg_(2)V_(2)O_(7)←→γ-Mg_(2)V_(2)O_(7)polymorphic transitions occur at 743℃and 908℃with enthalpy change of 1.82±0.04 kJ/mol and 1.51±0.04 kJ/mol,respectively.The endothermic effect at 1083℃ with an enthalpy change of 26.54±0.26 kJ/mol is related to the congruent melting of γ-Mg_(2)V_(2)O_(7).In addition,the molar heat capacity of Mg_(2)V_(2)O_(7) was measured utilizing drop calorimetry at high temperatures.The measured thermodynamic properties were then applied to select precursors for preparing Mg_(2)V_(2)O_(7)via a solid-state reaction,indicating that the V_(2)O_5 and Mg(OH)_(2) precursors are strongly recommended due to their thermodynamic superiority.
基金Funded by National Key R&D Program of China(No.2021YFB3802300)the National Natural Science Foundation of China(No.52171045)the Joint Fund(No.8091B022108)。
文摘The mechanical and thermodynamic properties of W-Ti alloys(including W_(15)Ti_(1),W_(14)Ti_(2),W_(12)Ti_(4) and W_(8)Ti_(8) alloys)were investigated by the first-principles approach based on density functional theory.The results indicate that W-Ti alloys except W_(8)Ti_(8) are thermodynamically stable.The modulus and hardness of W-Ti alloys are smaller than those of pure tungsten and gradually decrease with increasing Ti concentration.However,their B/G ratios and Poisson's ratios exceed those of pure tungsten,suggesting that the introduction of Ti decreases the mechanical strength while enhancing the ductility of W-Ti alloys.The thermal expansion coefficients for W-Ti alloys all surpass those of pure tungsten,indicating that the introduction of titanium exacerbates the thermal expansion behavior of W-Ti alloys.Nevertheless,elevated pressure has the capacity to suppress the thermal expansion tendencies in titanium-doped tungsten alloys.This study offers theoretical insights for the design of nuclear materials by exploring the mechanical and thermodynamic properties of W-Ti alloys.
基金supported by the China Postdoctoral Science Foundation(No.2023T160088)the Youth Fund of the National Natural Science Foundation of China(No.52304324).
文摘Magnesium and magnesium alloys,serving as crucial lightweight structural materials and hydrogen storage elements,find extensive applications in space technology,aviation,automotive,and magnesium-based hydrogen industries.The global production of primary magnesium has reached approximately 1.2 million tons per year,with anticipated diversification in future applications and significant market demand.Nevertheless,approximately 80%of the world’s primary magnesium is still manufactured through the Pidgeon process,grappling with formidable issues including high energy consumption,massive carbon emission,significant resource depletion,and environmental pollution.The implementation of the relative vacuum method shows potential in breaking through technological challenges in the Pidgeon process,facilitating clean,low-carbon continuous magnesium smelting.This paper begins by introducing the principles of the relative vacuum method.Subsequently,it elucidates various innovative process routes,including relative vacuum ferrosilicon reduction,aluminum thermal reduction co-production of spinel,and aluminum thermal reduction co-production of calcium aluminate.Finally,and thermodynamic foundations of the relative vacuum,a quantitative analysis of the material,energy flows,carbon emission,and production cost for several new processes is conducted,comparing and analyzing them against the Pidgeon process.The study findings reveal that,with identical raw materials,the relative vacuum silicon thermal reduction process significantly decreases raw material consumption,energy consumption,and carbon dioxide emissions by 15.86%,30.89%,and 26.27%,respectively,compared to the Pidgeon process.The relative vacuum process,using magnesite as the raw material and aluminum as the reducing agent,has the lowest magnesium-to-feed ratio,at only 3.385.Additionally,its energy consumption and carbon dioxide emissions are the lowest,at 1.817 tce/t Mg and 7.782 t CO_(2)/t Mg,respectively.The energy consumption and carbon emissions of the relative vacuum magnesium smelting process co-producing calcium aluminate(12CaO·7Al_(2)O_(3),3CaO·Al_(2)O_(3),and CaO·Al_(2)O_(3))are highly correlated with the consumption of dolomite in the raw materials.When the reduction temperature is around 1473.15 K,the critical volume fraction of magnesium vapor for different processes varies within the range of 5%–40%.Production cost analysis shows that the relative vacuum primary magnesium smelting process has significant economic benefits.This paper offers essential data support and theoretical guidance for achieving energy efficiency,carbon reduction in magnesium smelting,and the industrial adoption of innovative processes.
基金National Natural Science Foundation of China(U22A20191)。
文摘A series of Al-xSi-yGe filler metals(x=4–12 and y=10–40,wt%)were prepared,and the effect of Si and Ge on microstructure and melting characteristics of filler metals was studied.The thermodynamic model of Al-Si-Ge ternary alloy was established to analyze the phase formation mechanism of filler metals based on Miedema model,Tanaka model,and Toop equation.This research provided a basis for the composition optimization of filler metals and the analysis of metallurgical reaction process between filler metals and base materials.Results show that Al-Si-Ge alloy is composed of Al-Ge eutectic phase,Al-Si eutectic phase,and primary Si.Ge addition promotes the precipitation of primary Si.Ge is the main melting point depressant element of filler metals.With the increase in Ge content from 10wt%to 40wt%,the solid phase line of filler metals remains unchanged,whereas the liquidus temperature decreases from 567.65°C to 499.96°C.With the increase in Ge content of filler metal,Ge content in eutectic Si phase is increased,the endothermic peak of Al-Si eutectic reaction according to thermogravimetry curve becomes smoother,and Al-Si eutectic temperature is decreased.Ge addition can reduce the free energy of Al-Si alloy system.The lowest point of free energy is located on Al-Ge side.The eutectic Ge phase with the composition similar to pure Ge composition is the most likely to appear in the microstructure of filler metals,whereas the eutectic Si phase with the composition similar to pure Si composition is the least likely to appear.The thermodynamic calculation results are consistent with the experiment results.
