The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has n...The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has not been systematically studied,which may result in the gap between designed and actual temperature of the sample and affect the final mechanical properties.In this work,DSC(differential scanning calorimetry)and first-principles simulate methods were used to study theβ→αphase transition process of TB18(Ti–Al-Mo-V-Cr-Nb-Fe system)metastableβtitanium alloy,especially to reveal the influence of the heating rate on latent heat.The ratio of latent heat to endothermic heat of the sample during temperature rising was introduced to interpret the effect of latent heat to actual temperature.The ratio of latent heat to endothermic heat at 1℃/min is about 15 to 20 times higher than that at 10℃/min.The higher ratio indicates that the latent heat of phase transition has a more significant effect on the temperature,which is related to the temperature range of phase transition and theαvolume fraction.Compared with the heating rate of 1℃/min,theβ→αphase transition takes place at higher temperature and the volume fraction ofαis smaller at 10℃/min.Meanwhile,there is a precipitation free zone between grain boundaryαand intragranularαand the distribution ofαlamellae is heterogeneous when the heating rate is 10℃/min.Both of the experimental and theoretical results suggest that the latent heat of phase transition is the main cause of the temperature fluctuation during heat-treatment process.This work has guiding significance for microstructure optimization affected by temperature,to achieve the desired mechanical properties.展开更多
The ideal tensile strengths of Cr along [001],[110] and [111] directions were calculated based on the first-principles method.The results show that the ideal tensile strengths are 30.83,37.2 and 35.49 GPa for antiferr...The ideal tensile strengths of Cr along [001],[110] and [111] directions were calculated based on the first-principles method.The results show that the ideal tensile strengths are 30.83,37.2 and 35.49 GPa for antiferromagnetic Cr,while they are 33.09,47.15 and38.11 GPa for non-magnetic Cr along [001],[110] and[111] directions,respectively.It is obvious that [001] is the weakest direction.When the loading is applied on the direction [001],the ideal tensile strength is reached before the shear instability for both the anti-ferromagnetic and non-magnetic Cr;thus,Cr fails by cleavage and it is deemed to be intrinsically brittle.Meanwhile,for the antiferromagnetic Cr,the correlation between the magnetic moment and volume was analyzed,and the result shows that the magnetic moment increases with the increase in volume and eventually disappears with the increase in strain.In addition,the density of states in the process of loading was also discussed.展开更多
Earth is a dynamic system. The thermodynamics conditions of Earth vary drastically depending on the depth, ranging from ambient temperature and pressure at the surface to 360 GPa and 6600 K at the core. Consequently, ...Earth is a dynamic system. The thermodynamics conditions of Earth vary drastically depending on the depth, ranging from ambient temperature and pressure at the surface to 360 GPa and 6600 K at the core. Consequently, the physical and chemical properties of Earth’s constituents (e.g., silicate and carbonate minerals) are strongly affected by their immediate environment. In the past 30 years, there has been a tremendous amount of progress in both experimental techniques and theoretical modeling methods for material characterization under extreme conditions. These advancements have elevated our understanding of the properties of minerals, which is essential in order to achieve full comprehension of the formation of this planet and the origin of life on it. This article reviews recent computational techniques for predicting the behavior of materials under extreme conditions. This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to the investigation of chemical and thermodynamic transport processes relevant to Earth Science.展开更多
The influence mechanism of trace Nb on the corrosion resistance of surface corrosion products of high-strength anti-seismic rebar in the simulated marine environment was studied by combining first-principles calculati...The influence mechanism of trace Nb on the corrosion resistance of surface corrosion products of high-strength anti-seismic rebar in the simulated marine environment was studied by combining first-principles calculations with corrosion mass loss method,surface analysis,cross-sectional analysis,quantitative analysis,and electrochemical test.The results demonstrated that the addition of trace Nb effectively improved the compactness and stability of surface corrosion layer of rebar,and the corrosion resistance of corrosion layer increased with the increase in Nb content.The beneficial effect of Nb content on the corrosion layer summarized two important key points.Firstly,the addition of Nb was beneficial to promoting the improvement in the structural stability of α-FeOOH,and α-FeOOH structure of solid solution Nb atoms was beneficial to strengthening the fixation of Cl atoms,thus increasing α/(β+γ)ratio,total impedance value,and corrosion potential.Secondly,the formation of Nb oxides can not only repair the corrosion layer,but also play a role in the fixation Cl atoms,resulting in the improvement in corrosion resistance of corrosion layer.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
Based on first-principles calculation framework,the surface model,anodic dissolution,cathodic oxygen absorption reaction,and other related electrochemical corrosion models of Fe-Ce system were constructed,and the infl...Based on first-principles calculation framework,the surface model,anodic dissolution,cathodic oxygen absorption reaction,and other related electrochemical corrosion models of Fe-Ce system were constructed,and the influencing mechanism Ce doping on the corrosion resistance of Fe-Ce system in the Cl medium environment was analyzed.The results show that Ce doping on the first surface and subsurface inhibits the ionization of Fe atoms and greatly promotes the repassivation process of Fe matrix.Ce doping on the first layer is conducive to preventing the detachment of surface Fe atoms from Fe matrix and delaying the occurrence of corrosion.Ce atoms in the subsurface effectively increase the difficulty of Fe atoms detaching from the matrix at high Cl concentrations.When O diffusion is the controlling link of oxygen absorption reaction,Ce doping has no effects on the reaction rate of cathodic oxygen absorption.Ce doping enhances the electrochemical stability of Fe(100)1and reduces the anodic dissolution rate of Fe matrix,thereby improving its corrosion resistance.展开更多
The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable ad...The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable adsorption configuration of MgP on the NaCl/Au(111)heterosurfaces was found to be at the Cl-top site with a 20°angle between the[110]lattice direction of NaCl and the Mg–N bond of the molecule.Compared with MgP molecule adsorbed on bare Au(111),the inclusion of NaCl lay-ers can lead to a significant decrease in the adsorption energy of the MgP molecule.The exis-tence of NaCl layers also reduced the charge transfer between the molecule and the surface.For heterosurfaces with two or three monolayers of NaCl,the charge transfer was almost com-pletely suppressed.The obtained partial density of states(PDOS)showed that hybridization between the electronic structures of the adsorbed MgP molecule and the metal surface can be significantly suppressed when NaCl layers were added.For the heterosurface with three lay-ers of NaCl,the PDOS around the Fermi level was almost identical with that of the free molecule,suggesting the electronic structure of the MgP molecule was nicely preserved.Influ-ence of the NaCl layers on the electronic structure of the MgP molecule was mainly found for molecular orbitals(MOs)away from the Fermi level as a result of the large band gap of the NaCl layers.展开更多
Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are chall...Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.展开更多
Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance.However,it is the continuous advancements in first-principles c...Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance.However,it is the continuous advancements in first-principles calculations that have enabled researchers to understand the microscopic origins of thermal expansion.In this study,we propose a coefficient of thermal expansion(CTE)calculation scheme based on self-consistent phonon theory,incorporating the fourth-order anharmonicity.We selected four structures(Si,CaZrF_(6),SrTiO_(3),NaBr)to investigate high-order anharmonicity’s impact on their CTEs,based on bonding types.The results indicate that our method goes beyond the second-order quasi-harmonic approximation and the third-order perturbation theory,aligning closely with experimental data.Furthermore,we observed that an increase in the ionicity of the structures leads to a more pronounced influence of high-order anharmonicity on CTE,with this effect primarily manifesting in variations of the Grüneisen parameter.Our research provides a theoretical foundation for accurately predicting and regulating the thermal expansion behavior of materials.展开更多
Second period elements(B,C,N,and O)usually appear at the grain boundary(GB)and strongly affect the mechanical performance in austenitic stainless steels.Therefore,it is significant to investigate the effect of solute ...Second period elements(B,C,N,and O)usually appear at the grain boundary(GB)and strongly affect the mechanical performance in austenitic stainless steels.Therefore,it is significant to investigate the effect of solute elements(B,C,N,and O)on the GB.The first-principles calculation based on the density function theory was applied to explore the effect of B,C,N,and O onγ-FeΣ5(210)[001]GB.The GB energy,the segregation energy,the Voronoi volume,and the theoretical tensile test were calculated to investigate the segregation behavior and the strengthening effect.The structural change and electronic evolution were also investigated by bond change,charge density distribution,and density of states.The results show that B is favored to segregate at the capped trigonal prism(CTP)position with a large void and has a strengthening effect on the GB strength,while O and N are preferred to locate at the octahedral(OCT)site and have an embrittling effect on GB cohesion.C can segregate at both the CTP site and the OCT location with little energy difference.As C segregates at the OCT site,it is beneficial for GB strength.However,it is detrimental at the CTP position.It can be seen that the influence of solutes is closely related to the element type and segregated position.展开更多
In this study,6061 aluminum alloy and galvanized steel fusion-brazed lap joints were obtained using a laser-arc hybrid heat source,and the effects of laser power variation on the microstructure,mechanical properties,a...In this study,6061 aluminum alloy and galvanized steel fusion-brazed lap joints were obtained using a laser-arc hybrid heat source,and the effects of laser power variation on the microstructure,mechanical properties,and fracture mechanism of the joints were ana-lyzed.The results showed that the tensile shear load initially increased with rising laser power,followed by a decrease.At a laser power of 240 W,the maximum tensile shear load was 2479.8 N/cm and the weak section of joint was in the Al-Fe reaction layer con-sisting of Fe(Al,Si)_(3),Fe_(2)(Al,Si)_(5),and Fe(Al,Si)intermetallic compounds(IMCs).Computational results showed that the inherently high brittleness and hardness of Fe(Al,Si)_(3) and the high mismatch rates of Fe(Al,Si)_(3)/Al interfaces were the key factor leading to the failure of the joints at lower heat input.展开更多
MgO is one of the most abundant minerals in the Earth’s interior,and its structure and properties at high temperature and pressure are important for us to understand the composition and behavior in the deep Earth.In ...MgO is one of the most abundant minerals in the Earth’s interior,and its structure and properties at high temperature and pressure are important for us to understand the composition and behavior in the deep Earth.In the present work,firstprinciples molecular dynamics calculations were performed to investigate the pressure-induced structural evolution of the MgO melts at 4000 K and 5000 K.The results predicted the liquid-solid phase boundaries,and the calculated viscosities of the melts may help us to understand the transport behavior under the corresponding Earth conditions.展开更多
Herein,a first-principles investigation was innovatively conducted to research the surface oxidation of ZnS-like sphalerite in the absence and presence of H_(2)O .The findings showed that single O_(2) was preferred to...Herein,a first-principles investigation was innovatively conducted to research the surface oxidation of ZnS-like sphalerite in the absence and presence of H_(2)O .The findings showed that single O_(2) was preferred to be dissociated adsorption on sphalerite surface by generating SAO and Zn AO bonds,and the S atom on the surface was the most energy-supported site for O_(2) adsorption,on which a≡Zn-O-S-O-Zn≡structure will be formed.However,dissociated adsorption of single H_(2)O will not happen.It was preferred to be adsorbed on the top Zn atom on sphalerite surface in molecular form through Zn-O bond.Besides,sphalerite oxidation can occur as if O_(2) was present regardless of the presence of H_(2)O ,and when H_(2)O and O_(2) coexisted,the formation of sulfur oxide(SO_(2) )needed a lower energy barrier and it was easier to form on sphalerite surface than that only O_(2) existed.In the absence of H_(2)O ,when SO_(2) was generated,further oxidation of which would form neutral zinc sulfate.In the presence of H_(2)O ,the formation of SO_(2) on sphalerite surface was easier and the rate of further oxidation to form sulfate was also greater.Consequently,the occurrence of sphalerite oxidation was accelerated.展开更多
Extensive first-principles calculations have been performed to examine the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides(MS_(2),where M=Ti,V,Nb and M...Extensive first-principles calculations have been performed to examine the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides(MS_(2),where M=Ti,V,Nb and Mo)and blue phosphorus(BlueP),which have been reported as potential anode materials for rechargeable sodium-ion batteries.Upon formation of heterostructures,much improved structural stabilities have observed compared with the pristine MS_(2) and BlueP.Metallic T-TiS_(2),T-MoS_(2),H(T)-VS_(2) and H(T)-NbS_(2) would retain the conductive character after formation of heterostructures with BlueP,however,HTiS_(2)/BlueP and H-MoS_(2)/BlueP would undergo a semiconductor to metallic transition accompanied by Na intercalation.Moreover,the presence of relatively low diffusion barriers ranging from 0.04 eV to 0.08 eV,coupled with the suitable average open-circuit voltage spanning from 0.12 eV to 0.89 eV,guarantee exceptional charge-discharge rates and ensure the safety of battery performance.Among these heterostructures,H(T)-NbS_(2)/BlueP and T-TiS_(2)/BlueP exhibit best Na adsorption ability of up to 4 layers,corresponding to theoretical capacities of 570.2 and 746.7 mAh/g,respectively.These encouraging properties indicate that T-TiS_(2)/BlueP and H(T)-NbS_(2)/BlueP could serve as suitable anode materials for high-performance sodiumion batteries.展开更多
The lattice thermal conductivity(κ_(latt))of mantle minerals plays a crucial role in the heat flow and temperature distribution within the Earth.MgSiO_(3)akimotoite is stable at the bottom of the mantle transition zo...The lattice thermal conductivity(κ_(latt))of mantle minerals plays a crucial role in the heat flow and temperature distribution within the Earth.MgSiO_(3)akimotoite is stable at the bottom of the mantle transition zone;it transitions to MgSiO_(3)perovskite(MgPv).Inκ_(latt)this work,we carry out a study of the of MgSiO_(3)akimotoite for pressures up to 25 GPa and temperatures up to 2500 K,based onκ_(latt)first-principles calculations combined with lattice dynamics theory.At 300 K and 25 GPa,the of MgSiO_(3)akimotoite is 37.66 W m^(-1)K^(-1),κ_(latt)larger than that of MgPv(13.46 W m^(-1)K^(-1)),which implies that the phase transition explains the reduction in.At 300 K,the pressureκ_(latt)κ_(latt)dependence of is 0.68 W m^(-1)K^(-1)GPa-1,stronger than that of MgPv(0.48 W m^(-1)K^(-1)GPa-1).The azimuthal anisotropy in of MgSiO_(3)akimotoite decreases from 45.5%at 0 GPa to 28.94%at 25 GPa,while the variation trend is opposite to that of MgPv.In MgSiO_(3)κ_(latt)akimotoite,Fe incorporating in the mineral leads to a decrease in and an increase in azimuthal anisotropy.Along the geotherm,theκ_(latt)of MgSiO_(3)akimotoite is lower than that of ringwoodite,which would suggest that MgSiO_(3)akimotoite slows down heat conduction at the bottom of mantle transition zone.These findings are useful for determining the thermal structure of,and understanding heat transfer in,the interior of the Earth.展开更多
As a new layered semiconductor material,Bi_(2)SeO_(5) has shown potential in the field of ultraviolet electronic devices in recent years because of its unique crystal structure and wide band gap.In this paper,the crys...As a new layered semiconductor material,Bi_(2)SeO_(5) has shown potential in the field of ultraviolet electronic devices in recent years because of its unique crystal structure and wide band gap.In this paper,the crystal structure,electronic structure,and thermodynamic stability of Bi_(2)SeO_(5) are studied based on first-principles calculations.The ultraviolet luminescence property of BiSe defect is predicated from defect property,which provides theoretical basis for experimental design of high-performance Bi2SeO5 photoelectric devices.展开更多
To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that th...To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H_(2)atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H_(2)was similar,while the reduction rate of pellets in H_(2)atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H_(2)atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H_(2)reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets.展开更多
The mechanical,thermodynamic properties and electrical conductivities of L1_(2)-Al_(3)X(X=Zr,Sc,Er,Yb,Hf)structural phases in aluminum conductors were investigated through a first-principles study.The results demonstr...The mechanical,thermodynamic properties and electrical conductivities of L1_(2)-Al_(3)X(X=Zr,Sc,Er,Yb,Hf)structural phases in aluminum conductors were investigated through a first-principles study.The results demonstrate that all structural phases have good alloy-forming ability and structural stability,where Al_(3)Zr is the most superior.Al_(3)Zr,Al_(3)Hf and Al_(3)Sc have enhanced shear and deformation resistance in comparison to other phases.Within the temperature range of 200−600 K,Al_(3)Er and Al_(3)Yb possess the greatest thermodynamic stability,followed by Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.Al_(3)Er and Al_(3)Yb have higher thermodynamic stability than Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.All structural phases exhibit substantial metallic properties,indicating their good electrical conductivity.The electrical conductivities of Al_(3)Hf and Al_(3)Zr are higher than those of Al_(3)Er,Al_(3)Yb and Al_(3)Sc.The covalent bond properties in Al_(3)Sc,Al_(3)Er and Al_(3)Yb enhance the hardness,brittleness and thermodynamic stability of the structural phase.The thermodynamic stability of Al_(3)Sc is significantly reduced by ionic bonds.展开更多
We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations a...We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.展开更多
The interfacial structure of the α-Mg/14H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM) imaging and first-p...The interfacial structure of the α-Mg/14H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM) imaging and first-principles calculations of density-functional theory.Eleven possible interfacial models were constructed according to the different terminations of the LPSO phase,and the corresponding interfacial energies were calculated,from which the four most stable structures(Terl-MgY-hollow,Ter2-Zn-hollow,Ter3-MgYII-hollow and Ter4-Mg-bridge) were obtained.The interfacial phase diagrams related to the Y chemical potentials were obtained from the calculations,and the most stable interfacial structure was evaluated.Terl-MgY-hollow and Ter2-Zn-hollow have the lowest interfacial energies in the range of-0.7 eV <Δμγ<-0.6 eV,where fluctuating change of state is the minimized and the interface is the most stable.The separation work of the two models was calculated to predict the bonding strength of the structures at both ends of the interface.The calculation results show that the maximum interfacial separation work is 1.45 J/m^(2) for the interface model of α-Mg and 14H-LPSO phase structure with Ter2-Zn-hollow termination.展开更多
基金the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA22010101)the National Key Research and Development Program of China(2021YFC2801801)+1 种基金the CAS Project for Young Scientists in Basic Research(YSBR-025),the Natural Science Foundation of China(51871225)the Youth Innovation Promotion Association CAS and Liaoning Revitalization Talents Program(XLYC1907005).
文摘The phase transition of titanium alloys is sensitive to the heat-treatment procedure,accompanied with the latent heat induced by phase transition.However,the latent heat during phase transition of titanium alloy has not been systematically studied,which may result in the gap between designed and actual temperature of the sample and affect the final mechanical properties.In this work,DSC(differential scanning calorimetry)and first-principles simulate methods were used to study theβ→αphase transition process of TB18(Ti–Al-Mo-V-Cr-Nb-Fe system)metastableβtitanium alloy,especially to reveal the influence of the heating rate on latent heat.The ratio of latent heat to endothermic heat of the sample during temperature rising was introduced to interpret the effect of latent heat to actual temperature.The ratio of latent heat to endothermic heat at 1℃/min is about 15 to 20 times higher than that at 10℃/min.The higher ratio indicates that the latent heat of phase transition has a more significant effect on the temperature,which is related to the temperature range of phase transition and theαvolume fraction.Compared with the heating rate of 1℃/min,theβ→αphase transition takes place at higher temperature and the volume fraction ofαis smaller at 10℃/min.Meanwhile,there is a precipitation free zone between grain boundaryαand intragranularαand the distribution ofαlamellae is heterogeneous when the heating rate is 10℃/min.Both of the experimental and theoretical results suggest that the latent heat of phase transition is the main cause of the temperature fluctuation during heat-treatment process.This work has guiding significance for microstructure optimization affected by temperature,to achieve the desired mechanical properties.
基金financially supported by the National Natural Science Foundation of China (No.51371017)。
文摘The ideal tensile strengths of Cr along [001],[110] and [111] directions were calculated based on the first-principles method.The results show that the ideal tensile strengths are 30.83,37.2 and 35.49 GPa for antiferromagnetic Cr,while they are 33.09,47.15 and38.11 GPa for non-magnetic Cr along [001],[110] and[111] directions,respectively.It is obvious that [001] is the weakest direction.When the loading is applied on the direction [001],the ideal tensile strength is reached before the shear instability for both the anti-ferromagnetic and non-magnetic Cr;thus,Cr fails by cleavage and it is deemed to be intrinsically brittle.Meanwhile,for the antiferromagnetic Cr,the correlation between the magnetic moment and volume was analyzed,and the result shows that the magnetic moment increases with the increase in volume and eventually disappears with the increase in strain.In addition,the density of states in the process of loading was also discussed.
文摘Earth is a dynamic system. The thermodynamics conditions of Earth vary drastically depending on the depth, ranging from ambient temperature and pressure at the surface to 360 GPa and 6600 K at the core. Consequently, the physical and chemical properties of Earth’s constituents (e.g., silicate and carbonate minerals) are strongly affected by their immediate environment. In the past 30 years, there has been a tremendous amount of progress in both experimental techniques and theoretical modeling methods for material characterization under extreme conditions. These advancements have elevated our understanding of the properties of minerals, which is essential in order to achieve full comprehension of the formation of this planet and the origin of life on it. This article reviews recent computational techniques for predicting the behavior of materials under extreme conditions. This survey is limited to the application of the first-principles molecular dynamics (FPMD) method to the investigation of chemical and thermodynamic transport processes relevant to Earth Science.
基金supported by National Natural Science Foundation of China(Grant No.52074095)Guizhou Provincial Basic Research Program(Natural Science)(Grant No.QKHJC-ZK[2023]YB072)+2 种基金Guizhou Provincial Key Technology R&D Program(Grant No.QKHZC[2023]YB404)Guizhou Provincial Key Technology R&D Program(Grant No.QKHZC[2022]YB053)The numerical calculation of the first-principles was supported and assisted by the High-Performance Computing Center of Guizhou University.
文摘The influence mechanism of trace Nb on the corrosion resistance of surface corrosion products of high-strength anti-seismic rebar in the simulated marine environment was studied by combining first-principles calculations with corrosion mass loss method,surface analysis,cross-sectional analysis,quantitative analysis,and electrochemical test.The results demonstrated that the addition of trace Nb effectively improved the compactness and stability of surface corrosion layer of rebar,and the corrosion resistance of corrosion layer increased with the increase in Nb content.The beneficial effect of Nb content on the corrosion layer summarized two important key points.Firstly,the addition of Nb was beneficial to promoting the improvement in the structural stability of α-FeOOH,and α-FeOOH structure of solid solution Nb atoms was beneficial to strengthening the fixation of Cl atoms,thus increasing α/(β+γ)ratio,total impedance value,and corrosion potential.Secondly,the formation of Nb oxides can not only repair the corrosion layer,but also play a role in the fixation Cl atoms,resulting in the improvement in corrosion resistance of corrosion layer.
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Project supported by the National Natural Science Foundation of China(52364044,52204364)Scientific Research Special Project for First-Class Disciplines of Education Department of Inner Mongolia Autonomous Region(YLXKZX-NKD-001,YLXKZX-NKD-011)Basic Scientific Research Business Expenses of Colleges and Universities of Inner Mongolia Autonomous Region(2023QNJS011)。
文摘Based on first-principles calculation framework,the surface model,anodic dissolution,cathodic oxygen absorption reaction,and other related electrochemical corrosion models of Fe-Ce system were constructed,and the influencing mechanism Ce doping on the corrosion resistance of Fe-Ce system in the Cl medium environment was analyzed.The results show that Ce doping on the first surface and subsurface inhibits the ionization of Fe atoms and greatly promotes the repassivation process of Fe matrix.Ce doping on the first layer is conducive to preventing the detachment of surface Fe atoms from Fe matrix and delaying the occurrence of corrosion.Ce atoms in the subsurface effectively increase the difficulty of Fe atoms detaching from the matrix at high Cl concentrations.When O diffusion is the controlling link of oxygen absorption reaction,Ce doping has no effects on the reaction rate of cathodic oxygen absorption.Ce doping enhances the electrochemical stability of Fe(100)1and reduces the anodic dissolution rate of Fe matrix,thereby improving its corrosion resistance.
基金supported by the National Natural Science Foundation of China(No.22373084,No.62201494)Hebei Natural Science Foundation(B2022203007)the Cultivation Project for Basic Research and Innovation of Yanshan University(2024LGZD002).
文摘The adsorption properties of a magnesium porphyrin(MgP)molecule on Au(111)surface covered with up to three lay-ers of sodium chloride(NaCl)were investigated by means of first-principles calculations.The most stable adsorption configuration of MgP on the NaCl/Au(111)heterosurfaces was found to be at the Cl-top site with a 20°angle between the[110]lattice direction of NaCl and the Mg–N bond of the molecule.Compared with MgP molecule adsorbed on bare Au(111),the inclusion of NaCl lay-ers can lead to a significant decrease in the adsorption energy of the MgP molecule.The exis-tence of NaCl layers also reduced the charge transfer between the molecule and the surface.For heterosurfaces with two or three monolayers of NaCl,the charge transfer was almost com-pletely suppressed.The obtained partial density of states(PDOS)showed that hybridization between the electronic structures of the adsorbed MgP molecule and the metal surface can be significantly suppressed when NaCl layers were added.For the heterosurface with three lay-ers of NaCl,the PDOS around the Fermi level was almost identical with that of the free molecule,suggesting the electronic structure of the MgP molecule was nicely preserved.Influ-ence of the NaCl layers on the electronic structure of the MgP molecule was mainly found for molecular orbitals(MOs)away from the Fermi level as a result of the large band gap of the NaCl layers.
基金supported by the National Natural Science Foun-dation of China(Grant Nos.12393831 and 12088101).
文摘Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers.First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions.In this work,we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations.The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities,such as the Stark shift parameter.It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates.The results could be useful for developing quantum computing architectures based on shallow donors in Si.
基金Project supported by the National Natural Science Foundation of China(Grant No.62125402).
文摘Thermal expansion is crucial for various industrial processes and is increasingly the focus of research endeavors aimed at improving material performance.However,it is the continuous advancements in first-principles calculations that have enabled researchers to understand the microscopic origins of thermal expansion.In this study,we propose a coefficient of thermal expansion(CTE)calculation scheme based on self-consistent phonon theory,incorporating the fourth-order anharmonicity.We selected four structures(Si,CaZrF_(6),SrTiO_(3),NaBr)to investigate high-order anharmonicity’s impact on their CTEs,based on bonding types.The results indicate that our method goes beyond the second-order quasi-harmonic approximation and the third-order perturbation theory,aligning closely with experimental data.Furthermore,we observed that an increase in the ionicity of the structures leads to a more pronounced influence of high-order anharmonicity on CTE,with this effect primarily manifesting in variations of the Grüneisen parameter.Our research provides a theoretical foundation for accurately predicting and regulating the thermal expansion behavior of materials.
基金supported by National Key R&D Program of China(No.2022YFB3705202)National Natural Science Foundation of China(Nos.51831008,52171049 and 52104330).
文摘Second period elements(B,C,N,and O)usually appear at the grain boundary(GB)and strongly affect the mechanical performance in austenitic stainless steels.Therefore,it is significant to investigate the effect of solute elements(B,C,N,and O)on the GB.The first-principles calculation based on the density function theory was applied to explore the effect of B,C,N,and O onγ-FeΣ5(210)[001]GB.The GB energy,the segregation energy,the Voronoi volume,and the theoretical tensile test were calculated to investigate the segregation behavior and the strengthening effect.The structural change and electronic evolution were also investigated by bond change,charge density distribution,and density of states.The results show that B is favored to segregate at the capped trigonal prism(CTP)position with a large void and has a strengthening effect on the GB strength,while O and N are preferred to locate at the octahedral(OCT)site and have an embrittling effect on GB cohesion.C can segregate at both the CTP site and the OCT location with little energy difference.As C segregates at the OCT site,it is beneficial for GB strength.However,it is detrimental at the CTP position.It can be seen that the influence of solutes is closely related to the element type and segregated position.
基金supported by the National Key Research and Development Program of China(No.2022YFB4600900).
文摘In this study,6061 aluminum alloy and galvanized steel fusion-brazed lap joints were obtained using a laser-arc hybrid heat source,and the effects of laser power variation on the microstructure,mechanical properties,and fracture mechanism of the joints were ana-lyzed.The results showed that the tensile shear load initially increased with rising laser power,followed by a decrease.At a laser power of 240 W,the maximum tensile shear load was 2479.8 N/cm and the weak section of joint was in the Al-Fe reaction layer con-sisting of Fe(Al,Si)_(3),Fe_(2)(Al,Si)_(5),and Fe(Al,Si)intermetallic compounds(IMCs).Computational results showed that the inherently high brittleness and hardness of Fe(Al,Si)_(3) and the high mismatch rates of Fe(Al,Si)_(3)/Al interfaces were the key factor leading to the failure of the joints at lower heat input.
基金supported by the National Natural Science Foundation of China(Grant No.51701180)the Foundation of the State Key Laboratory of Coal Conversion(Grant No.J22-23-103).
文摘MgO is one of the most abundant minerals in the Earth’s interior,and its structure and properties at high temperature and pressure are important for us to understand the composition and behavior in the deep Earth.In the present work,firstprinciples molecular dynamics calculations were performed to investigate the pressure-induced structural evolution of the MgO melts at 4000 K and 5000 K.The results predicted the liquid-solid phase boundaries,and the calculated viscosities of the melts may help us to understand the transport behavior under the corresponding Earth conditions.
基金supported by the Postdoctoral Fellowship Program(Grade A)of China Postdoctoral Science Foundation(No.BX20240429)the National Science and Technology Major Project of the Ministry of Science and Technology of China(No.2024ZD1004007)+3 种基金the National Key R&D Program of China(Nos.2022YFC2904502 and 2022YFC2904501)the National Natural Science Foundation of China(No.52204298)the Major Science and Technology Projects in Yunnan Province(No.202202AB080012)the High Performance Computing Center of Central South University。
文摘Herein,a first-principles investigation was innovatively conducted to research the surface oxidation of ZnS-like sphalerite in the absence and presence of H_(2)O .The findings showed that single O_(2) was preferred to be dissociated adsorption on sphalerite surface by generating SAO and Zn AO bonds,and the S atom on the surface was the most energy-supported site for O_(2) adsorption,on which a≡Zn-O-S-O-Zn≡structure will be formed.However,dissociated adsorption of single H_(2)O will not happen.It was preferred to be adsorbed on the top Zn atom on sphalerite surface in molecular form through Zn-O bond.Besides,sphalerite oxidation can occur as if O_(2) was present regardless of the presence of H_(2)O ,and when H_(2)O and O_(2) coexisted,the formation of sulfur oxide(SO_(2) )needed a lower energy barrier and it was easier to form on sphalerite surface than that only O_(2) existed.In the absence of H_(2)O ,when SO_(2) was generated,further oxidation of which would form neutral zinc sulfate.In the presence of H_(2)O ,the formation of SO_(2) on sphalerite surface was easier and the rate of further oxidation to form sulfate was also greater.Consequently,the occurrence of sphalerite oxidation was accelerated.
基金supported by the Fund of Education Department of Shaanxi Provincial Government(No.23JP172)the National Natural Science Foundation of China(No.22309189)financial support from Xiaomi Young Talents Program.
文摘Extensive first-principles calculations have been performed to examine the electrochemical properties of Na-ion-intercalatable heterostructures formed by transitional metal dichalcogenides(MS_(2),where M=Ti,V,Nb and Mo)and blue phosphorus(BlueP),which have been reported as potential anode materials for rechargeable sodium-ion batteries.Upon formation of heterostructures,much improved structural stabilities have observed compared with the pristine MS_(2) and BlueP.Metallic T-TiS_(2),T-MoS_(2),H(T)-VS_(2) and H(T)-NbS_(2) would retain the conductive character after formation of heterostructures with BlueP,however,HTiS_(2)/BlueP and H-MoS_(2)/BlueP would undergo a semiconductor to metallic transition accompanied by Na intercalation.Moreover,the presence of relatively low diffusion barriers ranging from 0.04 eV to 0.08 eV,coupled with the suitable average open-circuit voltage spanning from 0.12 eV to 0.89 eV,guarantee exceptional charge-discharge rates and ensure the safety of battery performance.Among these heterostructures,H(T)-NbS_(2)/BlueP and T-TiS_(2)/BlueP exhibit best Na adsorption ability of up to 4 layers,corresponding to theoretical capacities of 570.2 and 746.7 mAh/g,respectively.These encouraging properties indicate that T-TiS_(2)/BlueP and H(T)-NbS_(2)/BlueP could serve as suitable anode materials for high-performance sodiumion batteries.
基金supported by the National Natural Science Foundation of China(Nos.41474067,12174352).
文摘The lattice thermal conductivity(κ_(latt))of mantle minerals plays a crucial role in the heat flow and temperature distribution within the Earth.MgSiO_(3)akimotoite is stable at the bottom of the mantle transition zone;it transitions to MgSiO_(3)perovskite(MgPv).Inκ_(latt)this work,we carry out a study of the of MgSiO_(3)akimotoite for pressures up to 25 GPa and temperatures up to 2500 K,based onκ_(latt)first-principles calculations combined with lattice dynamics theory.At 300 K and 25 GPa,the of MgSiO_(3)akimotoite is 37.66 W m^(-1)K^(-1),κ_(latt)larger than that of MgPv(13.46 W m^(-1)K^(-1)),which implies that the phase transition explains the reduction in.At 300 K,the pressureκ_(latt)κ_(latt)dependence of is 0.68 W m^(-1)K^(-1)GPa-1,stronger than that of MgPv(0.48 W m^(-1)K^(-1)GPa-1).The azimuthal anisotropy in of MgSiO_(3)akimotoite decreases from 45.5%at 0 GPa to 28.94%at 25 GPa,while the variation trend is opposite to that of MgPv.In MgSiO_(3)κ_(latt)akimotoite,Fe incorporating in the mineral leads to a decrease in and an increase in azimuthal anisotropy.Along the geotherm,theκ_(latt)of MgSiO_(3)akimotoite is lower than that of ringwoodite,which would suggest that MgSiO_(3)akimotoite slows down heat conduction at the bottom of mantle transition zone.These findings are useful for determining the thermal structure of,and understanding heat transfer in,the interior of the Earth.
基金supported by the National Natural Science Foundation of China under Grant No.12404093the China Postdoctoral Science Foundation under Grant No.2021M702915.
文摘As a new layered semiconductor material,Bi_(2)SeO_(5) has shown potential in the field of ultraviolet electronic devices in recent years because of its unique crystal structure and wide band gap.In this paper,the crystal structure,electronic structure,and thermodynamic stability of Bi_(2)SeO_(5) are studied based on first-principles calculations.The ultraviolet luminescence property of BiSe defect is predicated from defect property,which provides theoretical basis for experimental design of high-performance Bi2SeO5 photoelectric devices.
基金support from the National Natural Science Foundation of China(52174290).
文摘To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that the MgO addition decreased the reduction swelling index(RSI)and reduction degree of pellets in both CO and H_(2)atmospheres.During the stepwise reduction process of Fe2O3→Fe3O4→FeO,the reduction behaviour of pellets in CO and H_(2)was similar,while the reduction rate of pellets in H_(2)atmosphere was almost twice as high as that in CO atmosphere.During the stepwise reduction process of FeO→Fe,the RSI of pellets showed a logarithmic increase in CO atmosphere and a linear decrease in H_(2)atmosphere.As investigated by first-principles calculations,C and Fe mainly formed chemical bonds,and the CO reduction process released energy,promoting the formation of iron whiskers.However,H and Fe produced weak physical adsorption,and the H_(2)reduction process was endothermic,inhibiting the generation of iron whiskers.With Mg2+doping in FexO,the nucleation region of iron whiskers expanded in CO reduction process,and the morphology of iron whiskers transformed from“slender”to“stocky,”reducing RSI of the pellets.
基金National Natural Science Foundation of China (No. 52274403)。
文摘The mechanical,thermodynamic properties and electrical conductivities of L1_(2)-Al_(3)X(X=Zr,Sc,Er,Yb,Hf)structural phases in aluminum conductors were investigated through a first-principles study.The results demonstrate that all structural phases have good alloy-forming ability and structural stability,where Al_(3)Zr is the most superior.Al_(3)Zr,Al_(3)Hf and Al_(3)Sc have enhanced shear and deformation resistance in comparison to other phases.Within the temperature range of 200−600 K,Al_(3)Er and Al_(3)Yb possess the greatest thermodynamic stability,followed by Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.Al_(3)Er and Al_(3)Yb have higher thermodynamic stability than Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.All structural phases exhibit substantial metallic properties,indicating their good electrical conductivity.The electrical conductivities of Al_(3)Hf and Al_(3)Zr are higher than those of Al_(3)Er,Al_(3)Yb and Al_(3)Sc.The covalent bond properties in Al_(3)Sc,Al_(3)Er and Al_(3)Yb enhance the hardness,brittleness and thermodynamic stability of the structural phase.The thermodynamic stability of Al_(3)Sc is significantly reduced by ionic bonds.
基金financially supported by the National Natural Science Foundation of China(No.51771044)the Natural Science Foundation of Hebei Province(No.E2019501061)+5 种基金the Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei(No.22567627H)the Fundamental Research Funds for the Central Universities(No.N2223025)2023 Hebei Provincial doctoral candidate Innovation Ability training funding project(CXZZBS2023165)the Programme of Introducing Talents of Discipline Innovation to Universities 2.0(No.BP0719037)the support of the Shanxi Supercomputing Center of China,the calculations for this work were performed on TianHe-2supported by the China Scholarship Council(CSC)。
文摘We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.
基金Project supported by the Key Research and Development Program of Heilongjiang (2022ZX01A01)Natural Science Foundation of Heilongjiang Province (LH2022E080)。
文摘The interfacial structure of the α-Mg/14H-LPSO phase in rare earth-including magnesium alloy was investigated via high-angle annular dark-field scanning transmission electron microscopy(HAADFSTEM) imaging and first-principles calculations of density-functional theory.Eleven possible interfacial models were constructed according to the different terminations of the LPSO phase,and the corresponding interfacial energies were calculated,from which the four most stable structures(Terl-MgY-hollow,Ter2-Zn-hollow,Ter3-MgYII-hollow and Ter4-Mg-bridge) were obtained.The interfacial phase diagrams related to the Y chemical potentials were obtained from the calculations,and the most stable interfacial structure was evaluated.Terl-MgY-hollow and Ter2-Zn-hollow have the lowest interfacial energies in the range of-0.7 eV <Δμγ<-0.6 eV,where fluctuating change of state is the minimized and the interface is the most stable.The separation work of the two models was calculated to predict the bonding strength of the structures at both ends of the interface.The calculation results show that the maximum interfacial separation work is 1.45 J/m^(2) for the interface model of α-Mg and 14H-LPSO phase structure with Ter2-Zn-hollow termination.
