The free-cutting phase in RE or Ca-RE treated sulfur-containing free-cutting steel is the eutectic phases of MnS-RE_2S_3 and (Mn,Ca)S-RE_2S_3,respectively.The atomic ratio of RE/S needed to modify all the MnS into the...The free-cutting phase in RE or Ca-RE treated sulfur-containing free-cutting steel is the eutectic phases of MnS-RE_2S_3 and (Mn,Ca)S-RE_2S_3,respectively.The atomic ratio of RE/S needed to modify all the MnS into the eutectic phase is higher than 1.48 or 1.41-1.37 Ca/S,when RE or Ca-RE is used as the modifiz- er in the sulfur-containing free-cutting steel.Moreover,the thermodynamical calculation shows that the eutectic temperature is lower than the solidifying temperature,which is the key condition for the eutectic phase to keep globual during solidifying.展开更多
Phase fraction and solidification path of high Zn-containing Al-Zn-Mg-Cu series aluminum alloy were calculated by calculation of phase diagram （CALPHAD） method. Microstructure and phases of Al-9.2Zn-1.7Mg-2.3Cu allo...Phase fraction and solidification path of high Zn-containing Al-Zn-Mg-Cu series aluminum alloy were calculated by calculation of phase diagram （CALPHAD） method. Microstructure and phases of Al-9.2Zn-1.7Mg-2.3Cu alloy were studied by X-ray diffraction （XRD）, differential scanning calorimetry （DSC） and scanning electron microscopy （SEM）. The calculation results show that η（MgZn2） phase is influenced by Zn and Mg. Mass fractions of η（MgZn2） in Al-xZn-1.7Mg-2.3Cu are 10.0%, 9.8% and 9.2% for x=9.6, 9.4, 8.8 （mass fraction, %）, respectively. The intervals of Mg composition were achieved for θ（Al2Cu）＋η（MgZn2）, S（Al2CuMg）＋η（MgZn2） and θ（Al2Cu）＋S（Al2CuMg）＋η（MgZn2） phase regions. Al3Zr, α（Al）, Al13Fe4, η（MgZn2）, α-AlFeSi, Al7Cu2Fe, θ（Al2Cu）, Al5Cu2MgsSi6 precipitate in sequence by no-equilibrium calculation. The SEM and XRD analyses reveal that α（Al）, η（MgZn2）, Mg（Al,Cu,Zn）2, θ（Al2Cu） and Al7Cu2Fe phases are discovered in Al-9.2Zn-1.7Mg-2.3Cu alloy. The thermodynamic calculation can be used to predict the major phases present in experiment.展开更多
Industrial trials and thermodynamic calculations were carried out to investigate the effect of steel cleanliness on the composition of inclusions both in the molten steel and in the solidified steel of Al-killed Ca-tr...Industrial trials and thermodynamic calculations were carried out to investigate the effect of steel cleanliness on the composition of inclusions both in the molten steel and in the solidified steel of Al-killed Ca-treated low-sulfur steels.The composition of inclusions changed significantly at the Ca treatment stage with the modification of Al_(2)O_(3) into calcium aluminate and a slight decrease in the inclusion size and at the casting stage with the transformation of CaO into CaS with an increase in the inclusion size.Based on experimental results and thermodynamic calculations,the Al_(2)O_(3) content in inclusions in the molten steel showed a nearly linear inverse relationship with the total calcium(TCa)/total oxygen(TO)in the steel when TCa/TO<3 and kept less than 10 wt.%under TCa/TO>3.The CaO content in inclusions firstly increased until the TCa/TO reached 1-2 and then slightly decreased with the increase in TCa/TO.The CaS content in inclusions was less than 10 wt.%when TCa/TO<1.5 and increased with the increase in the TCa/TO and total sulfur(TS)content in the steel.After solidification and cooling,the CaO/CaS in inclusions increased with the increase in the TO/TS and TCa contents in the steel;however,the CaO/CaS was less than 1.0 regardless of the TCa content when TO/TS<1.Accordingly,the composition of inclusions after solidification could be adjusted by controlling the cleanliness and calcium content of the steel,thereby adjusting the property of inclusions.展开更多
MgO has been shown to facilitate the precipitation of MgO-rich crystalline phases within the MgO-CaO-Al_(2)O_(3)-SiO_(2)(MCAS)glassy inclusion system,which possesses a high liquidus temperature and a significant Young...MgO has been shown to facilitate the precipitation of MgO-rich crystalline phases within the MgO-CaO-Al_(2)O_(3)-SiO_(2)(MCAS)glassy inclusion system,which possesses a high liquidus temperature and a significant Young’s modulus.The underlying linkage between the structural evolution and the crystallization characteristics of the MCAS system was systematically investigated using molecular dynamics simulation and thermodynamic calculation.The results revealed that Mg^(2+) ions played a dual role,constructing networks through the formation of tricluster oxygens while consuming bridging oxygens(BOs)in a mechanism similar to Ca^(2+) ions.However,despite this dual role,the network connectivity was still decreased with the increase in MgO/(MgO+Al_(2)O_(3))(M/(M+A))and CaO/(CaO+SiO_(2))(C/(C+S))ratios,primarily due to the reduction in BOs.This microscopic structural evolution resulted in a reduction in viscosity and an enhancement of crystallization ability.Furthermore,the remarkable diffusion capability of Mg^(2+) ions,coupled with the increased proportion of 6-coordinated Mg^(2+)ions,unveiled the mechanism underlying the precipitation of MgSiO_(3) and Mg_(2)SiO_(4) crystals,which exhibited high Young’s moduli of 165.23 and 196.67 GPa,respectively.To prevent the precipitation of MgO-rich crystalline phases,it was crucial to maintain the M/(M+A)ratio below 0.42 and the C/(C+S)ratio below 0.16 within the MCAS system.展开更多
A novel nickel-based superalloy INCONEL 740 was under development for application in ultra-supercritical superheater tubers above 750℃. The precipitation behaviors of η phase and γ' particles of the alloy were ...A novel nickel-based superalloy INCONEL 740 was under development for application in ultra-supercritical superheater tubers above 750℃. The precipitation behaviors of η phase and γ' particles of the alloy were investigated through experimental study and phase computation. Experimental results showed that η phase formed a Widmanst?tten pattern structure following long-term exposure at elevated temperatures and that the coarsening of γ' particle follows a cube rate law:r-3 ∝ t. Thermodynamic calculation results showed that Al and Ti had an important effect on the precipitation behavior of γ' andη phases. Two suggested novel modified alloys, wherein the Al and Ti contents were modified, were designed and melted for the experimental study. The preliminary results indicated that the modified alloys exhibited higher structural stability following long-term exposure at 750℃ till 5000h.展开更多
Based on the hot tearing index|△T/△(fs)^(0.5)|recently proposed by Kou and the thermodynamic calculations of Pandat software,Al,Cu,and Mn elements were picked up and their influence on hot tearing susceptibility of ...Based on the hot tearing index|△T/△(fs)^(0.5)|recently proposed by Kou and the thermodynamic calculations of Pandat software,Al,Cu,and Mn elements were picked up and their influence on hot tearing susceptibility of Mg-x Zn(x=6,8,10,wt%)alloys was studied by experiments.The results indicate that Al addition can significantly reduce the hot tearing susceptibility of Mg-Zn alloys.Either 0.5Cu or 0.3Mn addition individually can reduce the HTS of the Mg-6Zn-(1,4)Al alloys,while adding together increases the susceptibility.The addition of 0.5Cu and 0.3Mn both individually and together increases the HTS of Mg-8/10Zn-1Al alloys.Based on the experimental and calculation results,the index can be modified to|△T/△(fs)^(0.5)|(d)^(2)for more accurate prediction on the hot tearing resistance of Mg-Zn based alloys.Grain refinement significantly improves the hot tearing resistance of Mg-Zn based alloys.展开更多
Mn-Ti oxides in Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of inclusions were analyzed by using FE-SEM with EDS. Mn-Ti oxides were found to be effective s...Mn-Ti oxides in Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of inclusions were analyzed by using FE-SEM with EDS. Mn-Ti oxides were found to be effective sites to induce intragranular ferrite formation. The thermodynamic calculation was employed to interpret the critical condition for Mn-Ti oxide formation. Mn-Ti oxide formation was controlled not only by Mn and Ti content, but also by total oxygen content in steel. When the Mn and Ti contents were around 1.5% and 0. 005% --0.01%, respectively, Mn-Ti oxide could form as the total oxygen content was 0. 001%- 0. 002 %. The experimental results were in good agreement with thermodynamic calculation results. Also, MnS solubilit：（ was examined in Mn-Ti oxide inclusion system. With an increase of MnO content in Mn-Ti oxide, MnS solubility in the oxides increased. MnS precipitation benefited from high MnO content in Mn-Ti oxide.展开更多
A phase diagram was drawn through thermodynamic calculation to understand the equilibrium conditions of 2MgO · SiO2 , MgO · Al2O3 , 3Al2O3 · 2SIO2, and 2MgO·2Al2O3 · 5SiO2 formation in Mg-AI-S...A phase diagram was drawn through thermodynamic calculation to understand the equilibrium conditions of 2MgO · SiO2 , MgO · Al2O3 , 3Al2O3 · 2SIO2, and 2MgO·2Al2O3 · 5SiO2 formation in Mg-AI-Si-O system of 430 stainless steel melts at 1873 K. Further, the thermodynamic formation and transformation conditions of MgO · Al2O3 inclusion were discussed. The following results are obtained when ws, =0.26% and wo = 1.0 × 10^-5 in molten steel. The uniphase cordierite inclusion is difficult to exist stably; MgO· At203 inclusion cannot he formed in case of wAl being less than 1× 10^- 6 ; 3Al2O3 · 2SiO2 would change to MgO· Al2O3 and 2MgO · SiO2 in turn with increasing the Mg content when wAl is above 1.7× 10^- 6 ; with the formation of MgO · Al2O3 inclusion, A1 content increases with increasing Mg content when wMg is over 1. 7 × 10^- 9. For equilibrium condition and calculated steel composition, 2MgO·SiO2 inclusion would be formed ultimately and MgO · Al2O3 is almost inexistent.展开更多
Microstructures and inclusions in the Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of the inclusions were analyzed using a field emission scanning electron ...Microstructures and inclusions in the Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of the inclusions were analyzed using a field emission scanning electron microscope （FE-SEM） with energy dispersive X-ray spectrometry （EDS）. The kind and composition of the inclusions calculated from the thermodynamic database were in good agreement with the experimental results. There were two main kinds of inclusions formed in the Si-Mn-Ti deoxidized steels. One kind of inclusion was the manganese titanium oxide （Mn-Ti oxide）. Another kind of inclusion was the MnS inclusion with segregation points containing Ti and N. According to the thermodynamic calculation, those segregation points were TiN precipitates. The formation of intragranular ferrite （IGF） microstructures refined the grain size during the austenite-ferrite transformation. The mechanisms of IGF formation were discussed. Mn-Ti oxide inclusions with Mn-depleted zone （MDZ） were effective to be nucleation sites for IGF formation, because the MDZ increased the austenite-ferrite transformation temperature. TiN had the low misfit ratio with IGF, so the TiN precipitated on the MnS surface also promoted the formation of IGF because of decreasing interfacial energies.展开更多
Because CaSi core wire was not fed in external refining process for 26CrMo4S/2 steel making, it was found that the molar ratio of calcium versus alumina was very low and subsequently resulted in generation of much mor...Because CaSi core wire was not fed in external refining process for 26CrMo4S/2 steel making, it was found that the molar ratio of calcium versus alumina was very low and subsequently resulted in generation of much more non-metallic inclusions. Hence, it was reasonable to sugvip feeding appropriate amount of Ca core wire. Before the performance, the thermodynamic calculation had been carried out to obtain the theoretical amount of Ca wire to be fed. According to the practical data from steel plant and the thermodynamic data, it was calculated that only when 5 2/34.97 10 [%Al]T-≥×4 2/31.38 10 [%Al] [%Ca]T T-×≥≥in molten steel the Al2O3 inclusions could be properly modified.展开更多
The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silic...The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silicon. Part of valuable metals in the dust is reduced by carbon and part of them reduced by ferro silicon for the economical consideration. The reduced metals get into the steel in the stainless steel or special steel production. But the sulfur in the lignosulfonate may affect the quality of produced steel, which is dependent on the status of the smelting slag. The experiments were conducted in the way of changing the ratio of start iron, pellets, ferro silicon and lime. The content of the slag was checked by XRF for the calculation thermodynamics study. The active concentrations of materials in the slag, the slag abilities of oxidation and sulfur removal in EAF dust reduction process were determined by thermodynamics calculation study on CaO MgO FeO Fe 2O 3 SiO 2 S slag at 1 550 ℃. The oxidation ability of slag can be expressed as N (FetO)= N (FeO)+6 N (Fe 2O 3)+8 N (Fe 3O 4). The sulfur removal ability is dependent on the amount of added ferro silicon and the basicity of the slag. The calculation thermodynamics model was set up and it could be applied to the practical production.展开更多
On the basis of superelement model, Cahn's transformation kinetics theory and Scheil's additivity rule, actual γ/α transformation start temperature, A.3 in Fe-Σ Xi-C (Xi=Mn, Si, Ni, Mo etc.)multi-component ...On the basis of superelement model, Cahn's transformation kinetics theory and Scheil's additivity rule, actual γ/α transformation start temperature, A.3 in Fe-Σ Xi-C (Xi=Mn, Si, Ni, Mo etc.)multi-component low alloy Steels during continuous cooling process was calculated. Influences of chemical composition, hot deformation of γ and cooling rate on Ar3 temperature were analyzed. Calculated Ar3 temperatures are in reasonable agreement with measured ones.展开更多
Pure Cr2O3 refractories and high Cr2O3 bearing refractories are difficult to sinter in oxidizing atmosphere, but they can be sintered easily in carbon embedded conditions. In the latter case it is attributed to the fo...Pure Cr2O3 refractories and high Cr2O3 bearing refractories are difficult to sinter in oxidizing atmosphere, but they can be sintered easily in carbon embedded conditions. In the latter case it is attributed to the formation of liquid CrO in reducing atmosphere. The thermodynamic calculation shows that the Cr2O3 is reduced by CO at 1 550 ℃ to chromium carbides, which disproves the existence of liquid CrO. This is confirmed by further sintering experiment of the Cr2O3 refractories. Effect of atmosphere on sintering of high Cr2O3 bearing refractories and measures to accelerate the sintering process are discussed based on the experiment and thermodynamic calculation.展开更多
First-principles computation methods play an important role in developing and designing new magnesium alloys.In this article,we present an overview of the first-principles modeling techniques used in recent years to s...First-principles computation methods play an important role in developing and designing new magnesium alloys.In this article,we present an overview of the first-principles modeling techniques used in recent years to simulate ideal models of the structure of strengthening compounds in Mg alloys.For typical Mg compounds,structural stability,mechanical properties,electronic structure and thermodynamic properties have been discussed.Specifically,the elastic anisotropies of these compounds are examined,which is highly correlated with the possibility of inducing micro-cracks.Furthermore,some heterogeneous nucleation interfaces investigated by first-principles method are reviewed.Some of the theoretical results are compared with available experimental observations.We hope to illustrate that the first-principles computation can help to accelerate the design of new Mg-based materials and the development of materials genome initiative.Remaining problems and future directions in this research field are considered.展开更多
We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave（PAW） method within the generaliz...We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave（PAW） method within the generalized gradient approximation（GGA）. The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation（QHA） for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.展开更多
On the basis of regular solution sublattice model, thermodynamic equilibrium of austenite/carbide in Fe-Nb-C ternary system was investigated. The equilibrium volume fraction, chemical driving force of carbide precipit...On the basis of regular solution sublattice model, thermodynamic equilibrium of austenite/carbide in Fe-Nb-C ternary system was investigated. The equilibrium volume fraction, chemical driving force of carbide precipitates and molar fraction of niobium and carbon in solution at different temperatures were evaluated respectively. The volume fraction of precipitates increases, molar fraction of niobium dissolved in austenite decreases and molar fraction of carbon increases with decreasing the niobium content. The driving force increases with the decrease of temperature, and then comes to be stable at relatively low temperatures. The predicted ratio of carbon in precipitates is in good agreement with the measured one.展开更多
A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx （1≤x≤2）. Based on Debye theor...A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx （1≤x≤2）. Based on Debye theories of solid thermal capacity, the vibrational entropy, as well as electronic entropy, is acquired by quantum mechanics and statistic thermodynamics methods, and a new approach is presented to calculate the standard entropy of formation of TiH2. The values of standard enthalpy of formation of TiHx decrease linearly with increase of x. The calculated results of standard enthalpy, entropy, and free energy of formation of TiH2 at 298.16 K are -142.39 kJ/mol, -143.0 J/（mol·K） and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretical calculation methods. The results show that the thermodynamic model for titanium hydride is reasonable.展开更多
Two calculation models of mass action concentrations for CaO-MgO-SiO_2-Al_2O_3-Cr_2O_3 penta-slag was presented whether 3CaO·Cr_2O_3·3SiO_2 was existence or not.Equilibrium mass action concentration of each ...Two calculation models of mass action concentrations for CaO-MgO-SiO_2-Al_2O_3-Cr_2O_3 penta-slag was presented whether 3CaO·Cr_2O_3·3SiO_2 was existence or not.Equilibrium mass action concentration of each element structure was gained.And the models results were compared with experimental activity.The final results illustrated the model without 3CaO·Cr_2O_33SiO_2 was suit for reality.The model could response the element structure of slag as well.展开更多
Based on the Miedema＇s formation heat model for binary alloys and the Toop＇s asymmetric model for ternary alloys, the formation heat, excess entropy, and activity coefficients of silicon ranging from 1 900 K to 4 10...Based on the Miedema＇s formation heat model for binary alloys and the Toop＇s asymmetric model for ternary alloys, the formation heat, excess entropy, and activity coefficients of silicon ranging from 1 900 K to 4 100 K in the Fe-Si-C melt formed during the laser cladding high silicon coatings process were calculated. The results indicated that all values of lnγ^0Si, ε^CSi,ρ^SiSi and ρ^CSi are negative in the temperature range and these values increase as the temperature increases. And all values of ε^SiSi and ρ^Si-CSi are positive and these values decrease with increasing temperature. The iso-activity lines of silicon are distributed axisymmetrically to the incident laser beam in the melt pool vertical to the laser scanning direction. And the iso-activity lines of silicon in the front of the melt pool along the laser scanning direction are more intensive than those in the back of the melt pool. The activity of silicon on the bottom of the melt pool is lower than that in the effecting center of laser beam on the top surface of the melt pool and it may be the important reason for the formation of the silicides and excellent metallurgical bonding between the laser cladding coating and the substrate.展开更多
Cr2O3 can be sintered well at 1500℃ in carbonembedded condition or H2 atmosphere. But the high chrome bearing refractories can not reach densification when sintered at 1 700℃ .for 10 h in weak reducing atmosphere fo...Cr2O3 can be sintered well at 1500℃ in carbonembedded condition or H2 atmosphere. But the high chrome bearing refractories can not reach densification when sintered at 1 700℃ .for 10 h in weak reducing atmosphere formed by the combustion of fuel, and its ap- parent porosity is about 18%. The high chrome bearing refractories are mainly used in coal gasifiers. The temperature in the furnace is about 1 500℃ and the products are H2 and CO, which are just the sintering conditions of the dense chrome refractories with apparent porosity less than 10%. The high chrome bearing refractories used in coal gasifiers may be sintered again and then shrink, destroying the gasifier lining. The thermodynamic calculation shows that it is safe about the high chrome bearing refractories used in gasifiers. It is also explained that the high chrome bearing refractories can＇t be sintered densely in weak reducing atmosphere formed by the combustion of fuel. The new sintering technologies can be used to improve the bulk density of the high chrome bearing refractories.展开更多
基金The project supported by the National Natural Science Foundation of China
文摘The free-cutting phase in RE or Ca-RE treated sulfur-containing free-cutting steel is the eutectic phases of MnS-RE_2S_3 and (Mn,Ca)S-RE_2S_3,respectively.The atomic ratio of RE/S needed to modify all the MnS into the eutectic phase is higher than 1.48 or 1.41-1.37 Ca/S,when RE or Ca-RE is used as the modifiz- er in the sulfur-containing free-cutting steel.Moreover,the thermodynamical calculation shows that the eutectic temperature is lower than the solidifying temperature,which is the key condition for the eutectic phase to keep globual during solidifying.
基金Project(2012CB619504)supported by the National Basic Research Program of ChinaProject(51271037)supported by the National Natural Science Foundation of ChinaProject(2010DFB50340)supported by International Scientific and Technological Cooperation Projects of China
文摘Phase fraction and solidification path of high Zn-containing Al-Zn-Mg-Cu series aluminum alloy were calculated by calculation of phase diagram （CALPHAD） method. Microstructure and phases of Al-9.2Zn-1.7Mg-2.3Cu alloy were studied by X-ray diffraction （XRD）, differential scanning calorimetry （DSC） and scanning electron microscopy （SEM）. The calculation results show that η（MgZn2） phase is influenced by Zn and Mg. Mass fractions of η（MgZn2） in Al-xZn-1.7Mg-2.3Cu are 10.0%, 9.8% and 9.2% for x=9.6, 9.4, 8.8 （mass fraction, %）, respectively. The intervals of Mg composition were achieved for θ（Al2Cu）＋η（MgZn2）, S（Al2CuMg）＋η（MgZn2） and θ（Al2Cu）＋S（Al2CuMg）＋η（MgZn2） phase regions. Al3Zr, α（Al）, Al13Fe4, η（MgZn2）, α-AlFeSi, Al7Cu2Fe, θ（Al2Cu）, Al5Cu2MgsSi6 precipitate in sequence by no-equilibrium calculation. The SEM and XRD analyses reveal that α（Al）, η（MgZn2）, Mg（Al,Cu,Zn）2, θ（Al2Cu） and Al7Cu2Fe phases are discovered in Al-9.2Zn-1.7Mg-2.3Cu alloy. The thermodynamic calculation can be used to predict the major phases present in experiment.
基金support from the National Key Research and Development Program(Nos.2023YFB3506802 and 2023YFB3709900)the National Natural Science Foundation of China(Grant Nos.52174293 and U22A20171)+1 种基金and the Fundamental Research Funds for the Central Universities(Grant No.FRF-BD-20-04A)the High Steel Center(HSC)at North China University of Technology and University of Science and Technology Beijing.
文摘Industrial trials and thermodynamic calculations were carried out to investigate the effect of steel cleanliness on the composition of inclusions both in the molten steel and in the solidified steel of Al-killed Ca-treated low-sulfur steels.The composition of inclusions changed significantly at the Ca treatment stage with the modification of Al_(2)O_(3) into calcium aluminate and a slight decrease in the inclusion size and at the casting stage with the transformation of CaO into CaS with an increase in the inclusion size.Based on experimental results and thermodynamic calculations,the Al_(2)O_(3) content in inclusions in the molten steel showed a nearly linear inverse relationship with the total calcium(TCa)/total oxygen(TO)in the steel when TCa/TO<3 and kept less than 10 wt.%under TCa/TO>3.The CaO content in inclusions firstly increased until the TCa/TO reached 1-2 and then slightly decreased with the increase in TCa/TO.The CaS content in inclusions was less than 10 wt.%when TCa/TO<1.5 and increased with the increase in the TCa/TO and total sulfur(TS)content in the steel.After solidification and cooling,the CaO/CaS in inclusions increased with the increase in the TO/TS and TCa contents in the steel;however,the CaO/CaS was less than 1.0 regardless of the TCa content when TO/TS<1.Accordingly,the composition of inclusions after solidification could be adjusted by controlling the cleanliness and calcium content of the steel,thereby adjusting the property of inclusions.
基金support from the National Key R&D Program of China(Grant Nos.2023YFB3709900 and 2023YFB3709903)the National Natural Science Foundation of China(Grant Nos.52174293 and U22A20171)+1 种基金the High Steel Center(HSC)at North China University of TechnologyUniversity of Science and Technology Beijing(USTB).
文摘MgO has been shown to facilitate the precipitation of MgO-rich crystalline phases within the MgO-CaO-Al_(2)O_(3)-SiO_(2)(MCAS)glassy inclusion system,which possesses a high liquidus temperature and a significant Young’s modulus.The underlying linkage between the structural evolution and the crystallization characteristics of the MCAS system was systematically investigated using molecular dynamics simulation and thermodynamic calculation.The results revealed that Mg^(2+) ions played a dual role,constructing networks through the formation of tricluster oxygens while consuming bridging oxygens(BOs)in a mechanism similar to Ca^(2+) ions.However,despite this dual role,the network connectivity was still decreased with the increase in MgO/(MgO+Al_(2)O_(3))(M/(M+A))and CaO/(CaO+SiO_(2))(C/(C+S))ratios,primarily due to the reduction in BOs.This microscopic structural evolution resulted in a reduction in viscosity and an enhancement of crystallization ability.Furthermore,the remarkable diffusion capability of Mg^(2+) ions,coupled with the increased proportion of 6-coordinated Mg^(2+)ions,unveiled the mechanism underlying the precipitation of MgSiO_(3) and Mg_(2)SiO_(4) crystals,which exhibited high Young’s moduli of 165.23 and 196.67 GPa,respectively.To prevent the precipitation of MgO-rich crystalline phases,it was crucial to maintain the M/(M+A)ratio below 0.42 and the C/(C+S)ratio below 0.16 within the MCAS system.
文摘A novel nickel-based superalloy INCONEL 740 was under development for application in ultra-supercritical superheater tubers above 750℃. The precipitation behaviors of η phase and γ' particles of the alloy were investigated through experimental study and phase computation. Experimental results showed that η phase formed a Widmanst?tten pattern structure following long-term exposure at elevated temperatures and that the coarsening of γ' particle follows a cube rate law:r-3 ∝ t. Thermodynamic calculation results showed that Al and Ti had an important effect on the precipitation behavior of γ' andη phases. Two suggested novel modified alloys, wherein the Al and Ti contents were modified, were designed and melted for the experimental study. The preliminary results indicated that the modified alloys exhibited higher structural stability following long-term exposure at 750℃ till 5000h.
基金supported by the National Key Research and Development Program of China(2016YFB0701204)Shang-hai Rising-Star Program(15QB1402700)Special Fund of Jiangsu Province for the Transformation of Scientific and Technological Achievements(BA2016039).
文摘Based on the hot tearing index|△T/△(fs)^(0.5)|recently proposed by Kou and the thermodynamic calculations of Pandat software,Al,Cu,and Mn elements were picked up and their influence on hot tearing susceptibility of Mg-x Zn(x=6,8,10,wt%)alloys was studied by experiments.The results indicate that Al addition can significantly reduce the hot tearing susceptibility of Mg-Zn alloys.Either 0.5Cu or 0.3Mn addition individually can reduce the HTS of the Mg-6Zn-(1,4)Al alloys,while adding together increases the susceptibility.The addition of 0.5Cu and 0.3Mn both individually and together increases the HTS of Mg-8/10Zn-1Al alloys.Based on the experimental and calculation results,the index can be modified to|△T/△(fs)^(0.5)|(d)^(2)for more accurate prediction on the hot tearing resistance of Mg-Zn based alloys.Grain refinement significantly improves the hot tearing resistance of Mg-Zn based alloys.
文摘Mn-Ti oxides in Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of inclusions were analyzed by using FE-SEM with EDS. Mn-Ti oxides were found to be effective sites to induce intragranular ferrite formation. The thermodynamic calculation was employed to interpret the critical condition for Mn-Ti oxide formation. Mn-Ti oxide formation was controlled not only by Mn and Ti content, but also by total oxygen content in steel. When the Mn and Ti contents were around 1.5% and 0. 005% --0.01%, respectively, Mn-Ti oxide could form as the total oxygen content was 0. 001%- 0. 002 %. The experimental results were in good agreement with thermodynamic calculation results. Also, MnS solubilit：（ was examined in Mn-Ti oxide inclusion system. With an increase of MnO content in Mn-Ti oxide, MnS solubility in the oxides increased. MnS precipitation benefited from high MnO content in Mn-Ti oxide.
基金Item Sponsored by National Natural Science Foundation of China (50704010)
文摘A phase diagram was drawn through thermodynamic calculation to understand the equilibrium conditions of 2MgO · SiO2 , MgO · Al2O3 , 3Al2O3 · 2SIO2, and 2MgO·2Al2O3 · 5SiO2 formation in Mg-AI-Si-O system of 430 stainless steel melts at 1873 K. Further, the thermodynamic formation and transformation conditions of MgO · Al2O3 inclusion were discussed. The following results are obtained when ws, =0.26% and wo = 1.0 × 10^-5 in molten steel. The uniphase cordierite inclusion is difficult to exist stably; MgO· At203 inclusion cannot he formed in case of wAl being less than 1× 10^- 6 ; 3Al2O3 · 2SiO2 would change to MgO· Al2O3 and 2MgO · SiO2 in turn with increasing the Mg content when wAl is above 1.7× 10^- 6 ; with the formation of MgO · Al2O3 inclusion, A1 content increases with increasing Mg content when wMg is over 1. 7 × 10^- 9. For equilibrium condition and calculated steel composition, 2MgO·SiO2 inclusion would be formed ultimately and MgO · Al2O3 is almost inexistent.
文摘Microstructures and inclusions in the Si-Mn-Ti deoxidized steels after cooling in the furnace were investigated. The composition and morphology of the inclusions were analyzed using a field emission scanning electron microscope （FE-SEM） with energy dispersive X-ray spectrometry （EDS）. The kind and composition of the inclusions calculated from the thermodynamic database were in good agreement with the experimental results. There were two main kinds of inclusions formed in the Si-Mn-Ti deoxidized steels. One kind of inclusion was the manganese titanium oxide （Mn-Ti oxide）. Another kind of inclusion was the MnS inclusion with segregation points containing Ti and N. According to the thermodynamic calculation, those segregation points were TiN precipitates. The formation of intragranular ferrite （IGF） microstructures refined the grain size during the austenite-ferrite transformation. The mechanisms of IGF formation were discussed. Mn-Ti oxide inclusions with Mn-depleted zone （MDZ） were effective to be nucleation sites for IGF formation, because the MDZ increased the austenite-ferrite transformation temperature. TiN had the low misfit ratio with IGF, so the TiN precipitated on the MnS surface also promoted the formation of IGF because of decreasing interfacial energies.
基金Item Sponsored by the National Natural Science Foundation of China(51074009,51072022,50874013)National Science and Technology Support Plan of China(2011BAB03B02,2013BAC14B07)
文摘Because CaSi core wire was not fed in external refining process for 26CrMo4S/2 steel making, it was found that the molar ratio of calcium versus alumina was very low and subsequently resulted in generation of much more non-metallic inclusions. Hence, it was reasonable to sugvip feeding appropriate amount of Ca core wire. Before the performance, the thermodynamic calculation had been carried out to obtain the theoretical amount of Ca wire to be fed. According to the practical data from steel plant and the thermodynamic data, it was calculated that only when 5 2/34.97 10 [%Al]T-≥×4 2/31.38 10 [%Al] [%Ca]T T-×≥≥in molten steel the Al2O3 inclusions could be properly modified.
文摘The valuable metals in the dust can be recycled by mixing it with reducing agent carbon and lignosulfonate as the binder to make pellets, then returning the pellets to electric arc furnace (EAF) and adding ferro silicon. Part of valuable metals in the dust is reduced by carbon and part of them reduced by ferro silicon for the economical consideration. The reduced metals get into the steel in the stainless steel or special steel production. But the sulfur in the lignosulfonate may affect the quality of produced steel, which is dependent on the status of the smelting slag. The experiments were conducted in the way of changing the ratio of start iron, pellets, ferro silicon and lime. The content of the slag was checked by XRF for the calculation thermodynamics study. The active concentrations of materials in the slag, the slag abilities of oxidation and sulfur removal in EAF dust reduction process were determined by thermodynamics calculation study on CaO MgO FeO Fe 2O 3 SiO 2 S slag at 1 550 ℃. The oxidation ability of slag can be expressed as N (FetO)= N (FeO)+6 N (Fe 2O 3)+8 N (Fe 3O 4). The sulfur removal ability is dependent on the amount of added ferro silicon and the basicity of the slag. The calculation thermodynamics model was set up and it could be applied to the practical production.
文摘On the basis of superelement model, Cahn's transformation kinetics theory and Scheil's additivity rule, actual γ/α transformation start temperature, A.3 in Fe-Σ Xi-C (Xi=Mn, Si, Ni, Mo etc.)multi-component low alloy Steels during continuous cooling process was calculated. Influences of chemical composition, hot deformation of γ and cooling rate on Ar3 temperature were analyzed. Calculated Ar3 temperatures are in reasonable agreement with measured ones.
文摘Pure Cr2O3 refractories and high Cr2O3 bearing refractories are difficult to sinter in oxidizing atmosphere, but they can be sintered easily in carbon embedded conditions. In the latter case it is attributed to the formation of liquid CrO in reducing atmosphere. The thermodynamic calculation shows that the Cr2O3 is reduced by CO at 1 550 ℃ to chromium carbides, which disproves the existence of liquid CrO. This is confirmed by further sintering experiment of the Cr2O3 refractories. Effect of atmosphere on sintering of high Cr2O3 bearing refractories and measures to accelerate the sintering process are discussed based on the experiment and thermodynamic calculation.
基金the National Key Basic Research Program under the Grant No.2012CB932203the Croucher Foundation(No.9500006)+1 种基金Hong Kong Collaborative Research Fund(CRF)Scheme(No.C4028-14G)the National Natural Science Foundation of China(No.51464034)
文摘First-principles computation methods play an important role in developing and designing new magnesium alloys.In this article,we present an overview of the first-principles modeling techniques used in recent years to simulate ideal models of the structure of strengthening compounds in Mg alloys.For typical Mg compounds,structural stability,mechanical properties,electronic structure and thermodynamic properties have been discussed.Specifically,the elastic anisotropies of these compounds are examined,which is highly correlated with the possibility of inducing micro-cracks.Furthermore,some heterogeneous nucleation interfaces investigated by first-principles method are reviewed.Some of the theoretical results are compared with available experimental observations.We hope to illustrate that the first-principles computation can help to accelerate the design of new Mg-based materials and the development of materials genome initiative.Remaining problems and future directions in this research field are considered.
基金Project supported by the Research Project of Islamic Azad University,Urmia Branch
文摘We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave（PAW） method within the generalized gradient approximation（GGA）. The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation（QHA） for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.
基金ItemSponsored by National Natural Science Foundation of China (50504007 ,50474086 ,50334010) Liaoning ProvinceScience Foundation (20041009)
文摘On the basis of regular solution sublattice model, thermodynamic equilibrium of austenite/carbide in Fe-Nb-C ternary system was investigated. The equilibrium volume fraction, chemical driving force of carbide precipitates and molar fraction of niobium and carbon in solution at different temperatures were evaluated respectively. The volume fraction of precipitates increases, molar fraction of niobium dissolved in austenite decreases and molar fraction of carbon increases with decreasing the niobium content. The driving force increases with the decrease of temperature, and then comes to be stable at relatively low temperatures. The predicted ratio of carbon in precipitates is in good agreement with the measured one.
文摘A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx （1≤x≤2）. Based on Debye theories of solid thermal capacity, the vibrational entropy, as well as electronic entropy, is acquired by quantum mechanics and statistic thermodynamics methods, and a new approach is presented to calculate the standard entropy of formation of TiH2. The values of standard enthalpy of formation of TiHx decrease linearly with increase of x. The calculated results of standard enthalpy, entropy, and free energy of formation of TiH2 at 298.16 K are -142.39 kJ/mol, -143.0 J/（mol·K） and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretical calculation methods. The results show that the thermodynamic model for titanium hydride is reasonable.
文摘Two calculation models of mass action concentrations for CaO-MgO-SiO_2-Al_2O_3-Cr_2O_3 penta-slag was presented whether 3CaO·Cr_2O_3·3SiO_2 was existence or not.Equilibrium mass action concentration of each element structure was gained.And the models results were compared with experimental activity.The final results illustrated the model without 3CaO·Cr_2O_33SiO_2 was suit for reality.The model could response the element structure of slag as well.
基金National Natural Science Foundation of China (50474084)
文摘Based on the Miedema＇s formation heat model for binary alloys and the Toop＇s asymmetric model for ternary alloys, the formation heat, excess entropy, and activity coefficients of silicon ranging from 1 900 K to 4 100 K in the Fe-Si-C melt formed during the laser cladding high silicon coatings process were calculated. The results indicated that all values of lnγ^0Si, ε^CSi,ρ^SiSi and ρ^CSi are negative in the temperature range and these values increase as the temperature increases. And all values of ε^SiSi and ρ^Si-CSi are positive and these values decrease with increasing temperature. The iso-activity lines of silicon are distributed axisymmetrically to the incident laser beam in the melt pool vertical to the laser scanning direction. And the iso-activity lines of silicon in the front of the melt pool along the laser scanning direction are more intensive than those in the back of the melt pool. The activity of silicon on the bottom of the melt pool is lower than that in the effecting center of laser beam on the top surface of the melt pool and it may be the important reason for the formation of the silicides and excellent metallurgical bonding between the laser cladding coating and the substrate.
文摘Cr2O3 can be sintered well at 1500℃ in carbonembedded condition or H2 atmosphere. But the high chrome bearing refractories can not reach densification when sintered at 1 700℃ .for 10 h in weak reducing atmosphere formed by the combustion of fuel, and its ap- parent porosity is about 18%. The high chrome bearing refractories are mainly used in coal gasifiers. The temperature in the furnace is about 1 500℃ and the products are H2 and CO, which are just the sintering conditions of the dense chrome refractories with apparent porosity less than 10%. The high chrome bearing refractories used in coal gasifiers may be sintered again and then shrink, destroying the gasifier lining. The thermodynamic calculation shows that it is safe about the high chrome bearing refractories used in gasifiers. It is also explained that the high chrome bearing refractories can＇t be sintered densely in weak reducing atmosphere formed by the combustion of fuel. The new sintering technologies can be used to improve the bulk density of the high chrome bearing refractories.
