A method to predict the solid-liquid interface stability during unidirectional solidification is developed by coupling M-S model with CALPHAD method. The method was applied to AI-0.38 Zn and AI-0.34 Si-0.14 Mg (wt pct...A method to predict the solid-liquid interface stability during unidirectional solidification is developed by coupling M-S model with CALPHAD method. The method was applied to AI-0.38 Zn and AI-0.34 Si-0.14 Mg (wt pct) alloys, and the predicted results were compared with some former experimental data of the two alloys. The good agreement between the calculation results and the experimental data demonstrates the superiority of the present method to the classical one based on constant parameter assumptions.展开更多
A high Si reduced activation ferritic/martensitic(RAFM) steel for nuclear structure application is successfully designed by using Calphad method. The main designed chemical composition is C 0.18–0.22%, Cr10.0–10.5%,...A high Si reduced activation ferritic/martensitic(RAFM) steel for nuclear structure application is successfully designed by using Calphad method. The main designed chemical composition is C 0.18–0.22%, Cr10.0–10.5%, W 1.0–1.5%, Si 1.0–1.3%, V+Ta 0.30–0.45%, and Fe in balance. High Si design brings excellent corrosion resistance, while low activation is advantageous in the nuclear waste processing. The experimental results indicate that the newly designed high Si RAFM steel had full martensitic structure and uniformly distributed fine second phase particles, and exhibited excellent mechanical properties and corrosion resistance. Compared to the P91 steel, this new RAFM steel designed by Calphad method is expected to be a promising candidate used in nuclear power generation, which also provides a new and effective approach to the development of RAFM steel for nuclear application.展开更多
采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述...采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。展开更多
基于纯金属杨氏模量的实验信息,本研究对纯金属的杨氏模量随温度变化的半经验模型中的参数进行了优化.借鉴相图计算的CALPHAD(calculation of phase diagram)方法,构建了多元合金杨氏模量计算的模型.基于二元合金的杨氏模量实验信息,对F...基于纯金属杨氏模量的实验信息,本研究对纯金属的杨氏模量随温度变化的半经验模型中的参数进行了优化.借鉴相图计算的CALPHAD(calculation of phase diagram)方法,构建了多元合金杨氏模量计算的模型.基于二元合金的杨氏模量实验信息,对Fe-Ni和Ta-Mo二元系的杨氏模量计算参数进行了优化,计算了合金在不同温度和成分时的杨氏模量,计算结果与实验数据取得了良好的一致性.基于二元合金的优化参数,运用三元合金的计算模型,预测了TaNb-W和Ta-Nb-Mo在不同温度和成分时的杨氏模量.展开更多
采用平衡合金法制备了Ni-Cr-Re三元系合金试样,并用能谱仪测定了1373和1473 K的平衡相成分。结合前人的试验结果,运用CALPHAD方法,基于相平衡数据和第一性原理计算结果,优化了Ni-Cr-Re三元系1373、1425、1473和1573 K 4个等温截面,建立...采用平衡合金法制备了Ni-Cr-Re三元系合金试样,并用能谱仪测定了1373和1473 K的平衡相成分。结合前人的试验结果,运用CALPHAD方法,基于相平衡数据和第一性原理计算结果,优化了Ni-Cr-Re三元系1373、1425、1473和1573 K 4个等温截面,建立了合理自洽的Ni-Cr-Re三元系热力学数据库。展开更多
The thermodynamic re-assessment of Au-Pt binary system was carried out by using the Calphad method and based on the recent experimental data. The Gibbs energies of face-centred cubic and liquid phases were described b...The thermodynamic re-assessment of Au-Pt binary system was carried out by using the Calphad method and based on the recent experimental data. The Gibbs energies of face-centred cubic and liquid phases were described by a sub-regular solution model with the Redlich-Kister equation. Much effort was taken to reproduce the phase equilibrium results and thermodynamic properties of the solid phase, including the activity and mixing enthalpy. The constraint of the third law of thermodynamics was also considered in the assessment. According to the presently assessed results, the miscibility gap region in the Au-Pt system slightly shifts to the Au-rich side, and the critical !0oint of the miscibility gap is about 1200 ℃ and Au-56% Pt.展开更多
The phase evolution in （88%-91%）Mg-8%Sn-l%Zn-X （X=A1, Mn and/or Ce） system was analyzed via CALPHAD method and simulations were used in precise selection of the chemical composition. The influence of the addition ...The phase evolution in （88%-91%）Mg-8%Sn-l%Zn-X （X=A1, Mn and/or Ce） system was analyzed via CALPHAD method and simulations were used in precise selection of the chemical composition. The influence of the addition of different alloying elements such as A1, Mn and Ce on the microstructure and microhardness of Mg-8%Sn-l%Zn-based alloys was investigated. Combined addition of A1 and Mn shows features distinct from separate addition of A1 or Mn. Additions of l%AI and l%Mn to base alloy result in the formation of massive A1-Mn phase in a-Mg matrix grains. Addition of Ce element can refme the second eutectic precipitates and form intermetallic compounds with Sn. Fine rod-like Sn-Ce phase presents mainly on the grain boundaries and plays a role in inhibiting grain growth. The effects of alloying elements on Vickers microhardness and indentation size effect of base alloy were examined.展开更多
对相图的常用实验测定方法进行综述,以Cr-Ni-Ru三元体系相图的高通量测定为例,展示高效测定二元、三元相图的扩散多元节方法。基于相图计算(Calculation of phase diagrams,CALPHAD)方法,以Cr-Ru二元体系和Cr-Ni-Ru三元体系的热力学优...对相图的常用实验测定方法进行综述,以Cr-Ni-Ru三元体系相图的高通量测定为例,展示高效测定二元、三元相图的扩散多元节方法。基于相图计算(Calculation of phase diagrams,CALPHAD)方法,以Cr-Ru二元体系和Cr-Ni-Ru三元体系的热力学优化为例,阐述Cr-Ni-Ru三元体系热力学数据库建立的具体流程,分析当前镍基高温合金研究效率低下的原因。结果表明:快速建立与定量预测材料成分、相、组织、性能关系的高通量实验和计算方法是促进未来镍基高温合金研究发展的重点。展开更多
The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design...The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design Mg alloys using the calculation of phase diagrams （CALPHAD） method, where the Gibbs energies of solution phases such as liquid, fcc, bcc, and hcp phases were described by the subregular solution model, whereas those of all the compounds were described by the sublattice model. The thermodynamic parameters describing Gibbs energies of the different phases in this database were evaluated by fitting the experimental data for phase equilibria and thermodynamic properties. On the basis of this database, a lot of information concerning stable and metastable phase equilibria of isothermal and vertical sections, molar fractions of constituent phases, the liquidus projection, etc., can be predicted. This database is expected to play an important role in the design of Mg alloys.展开更多
基金the State Key Fundamental Research Project(G2000067202-1).
文摘A method to predict the solid-liquid interface stability during unidirectional solidification is developed by coupling M-S model with CALPHAD method. The method was applied to AI-0.38 Zn and AI-0.34 Si-0.14 Mg (wt pct) alloys, and the predicted results were compared with some former experimental data of the two alloys. The good agreement between the calculation results and the experimental data demonstrates the superiority of the present method to the classical one based on constant parameter assumptions.
基金supported by "Excellent Scholar Funding" with the title of "R&D on advanced structural steels in new nuclear energy system" initialed by Institute for Materials Research, Chinese Academy (grant number: Y7A7A111A1)
文摘A high Si reduced activation ferritic/martensitic(RAFM) steel for nuclear structure application is successfully designed by using Calphad method. The main designed chemical composition is C 0.18–0.22%, Cr10.0–10.5%, W 1.0–1.5%, Si 1.0–1.3%, V+Ta 0.30–0.45%, and Fe in balance. High Si design brings excellent corrosion resistance, while low activation is advantageous in the nuclear waste processing. The experimental results indicate that the newly designed high Si RAFM steel had full martensitic structure and uniformly distributed fine second phase particles, and exhibited excellent mechanical properties and corrosion resistance. Compared to the P91 steel, this new RAFM steel designed by Calphad method is expected to be a promising candidate used in nuclear power generation, which also provides a new and effective approach to the development of RAFM steel for nuclear application.
文摘采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。
文摘基于纯金属杨氏模量的实验信息,本研究对纯金属的杨氏模量随温度变化的半经验模型中的参数进行了优化.借鉴相图计算的CALPHAD(calculation of phase diagram)方法,构建了多元合金杨氏模量计算的模型.基于二元合金的杨氏模量实验信息,对Fe-Ni和Ta-Mo二元系的杨氏模量计算参数进行了优化,计算了合金在不同温度和成分时的杨氏模量,计算结果与实验数据取得了良好的一致性.基于二元合金的优化参数,运用三元合金的计算模型,预测了TaNb-W和Ta-Nb-Mo在不同温度和成分时的杨氏模量.
文摘采用平衡合金法制备了Ni-Cr-Re三元系合金试样,并用能谱仪测定了1373和1473 K的平衡相成分。结合前人的试验结果,运用CALPHAD方法,基于相平衡数据和第一性原理计算结果,优化了Ni-Cr-Re三元系1373、1425、1473和1573 K 4个等温截面,建立了合理自洽的Ni-Cr-Re三元系热力学数据库。
基金The authors are grateful for the financial supports from the National Natural Science Foundation of China(No.52071002)the Major Science and Technology Project of Precious Metal Materials Genetic Engineering in Yunnan Province,China(No.202002AB080001-1)the National Natural Science Foundation of Anhui Province,China(No.2008085QE200).
基金Project (50871028) supported by the National Natural Science Foundation of ChinaProjects (N100702001,N090502002) supported by the Fundamental Research Funds for the Central Universities,China+1 种基金Project (NCET-09-0272) supported by the Program for New Century Excellent Talents in University of Ministry of Education, ChinaProject (200803) supported by Northeastern University Research Foundation for Doctor Candidates,China
文摘The thermodynamic re-assessment of Au-Pt binary system was carried out by using the Calphad method and based on the recent experimental data. The Gibbs energies of face-centred cubic and liquid phases were described by a sub-regular solution model with the Redlich-Kister equation. Much effort was taken to reproduce the phase equilibrium results and thermodynamic properties of the solid phase, including the activity and mixing enthalpy. The constraint of the third law of thermodynamics was also considered in the assessment. According to the presently assessed results, the miscibility gap region in the Au-Pt system slightly shifts to the Au-rich side, and the critical !0oint of the miscibility gap is about 1200 ℃ and Au-56% Pt.
文摘The phase evolution in （88%-91%）Mg-8%Sn-l%Zn-X （X=A1, Mn and/or Ce） system was analyzed via CALPHAD method and simulations were used in precise selection of the chemical composition. The influence of the addition of different alloying elements such as A1, Mn and Ce on the microstructure and microhardness of Mg-8%Sn-l%Zn-based alloys was investigated. Combined addition of A1 and Mn shows features distinct from separate addition of A1 or Mn. Additions of l%AI and l%Mn to base alloy result in the formation of massive A1-Mn phase in a-Mg matrix grains. Addition of Ce element can refme the second eutectic precipitates and form intermetallic compounds with Sn. Fine rod-like Sn-Ce phase presents mainly on the grain boundaries and plays a role in inhibiting grain growth. The effects of alloying elements on Vickers microhardness and indentation size effect of base alloy were examined.
文摘对相图的常用实验测定方法进行综述,以Cr-Ni-Ru三元体系相图的高通量测定为例,展示高效测定二元、三元相图的扩散多元节方法。基于相图计算(Calculation of phase diagrams,CALPHAD)方法,以Cr-Ru二元体系和Cr-Ni-Ru三元体系的热力学优化为例,阐述Cr-Ni-Ru三元体系热力学数据库建立的具体流程,分析当前镍基高温合金研究效率低下的原因。结果表明:快速建立与定量预测材料成分、相、组织、性能关系的高通量实验和计算方法是促进未来镍基高温合金研究发展的重点。
基金This study was financially supported by the National Natural Science Foundation of China and Chongqing Science and Technology Commission.
文摘The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design Mg alloys using the calculation of phase diagrams （CALPHAD） method, where the Gibbs energies of solution phases such as liquid, fcc, bcc, and hcp phases were described by the subregular solution model, whereas those of all the compounds were described by the sublattice model. The thermodynamic parameters describing Gibbs energies of the different phases in this database were evaluated by fitting the experimental data for phase equilibria and thermodynamic properties. On the basis of this database, a lot of information concerning stable and metastable phase equilibria of isothermal and vertical sections, molar fractions of constituent phases, the liquidus projection, etc., can be predicted. This database is expected to play an important role in the design of Mg alloys.
