高温高压相图在物理化学、矿物学、地球科学和极端条件下的材料科学中都具有重要的地位和应用价值,相图计算方法(alculation of phase diagram,CALPHAD)是建立温度-压强热力学相图和热力学数据库的主要方法,可以计算材料体系的相平衡、...高温高压相图在物理化学、矿物学、地球科学和极端条件下的材料科学中都具有重要的地位和应用价值,相图计算方法(alculation of phase diagram,CALPHAD)是建立温度-压强热力学相图和热力学数据库的主要方法,可以计算材料体系的相平衡、组成相的相分数和相成分、热力学性质,一定程度上解决单一实验建立高温高压相图的困难。本文对基于CALPHAD的高温高压相图建模方法进行了详细介绍,并总结其当前面临的问题和下一步研究方向,为极端条件下材料设计和性能评估奠定基础。展开更多
采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面...采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面、垂直截面、液相线投影图和相关的零变量反应,与实验数据进行比较,表明所得热力学参数的可靠性。绘制了整个三元体系的反应图,并对几种Mg-Al-Gd合金的Scheil凝固路径和相分数进行计算和分析,清楚地描述了凝固过程中各相的形成以及γ和LPSO相的相分数随Gd成分的变化,这些是影响Mg-Al-Gd合金的显微硬度、极限抗拉强度和屈服强度的重要因素。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
With CALPHAD(calculation of phase diagrams) method,the solidification paths of several Al-rich Al-Mg-Er alloys were calculated with Scheil-Gulliver model in the Thermo-calc software. And the amounts of several phases ...With CALPHAD(calculation of phase diagrams) method,the solidification paths of several Al-rich Al-Mg-Er alloys were calculated with Scheil-Gulliver model in the Thermo-calc software. And the amounts of several phases formed during solidification were also calculated. Synchronously,the heat-treatment temperatures of the same alloys were predicted by thermodynamic calculation. The calculated results show that by adding 0.4%Er(mass fraction),the strength effect of Er in Al-Mg alloy is better. This result is in agreement with the experimental investigations.展开更多
Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD(CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equil...Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD(CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equilibria,as well as thermodynamic properties for various materials,w hich has been applied to accelerate modern materials design in recent years. The traditional trial-and-error method is being replaced by the integration of CALPHAD with first-principles calculations,as well as empirical methods and key experiments. The CALPHAD approach and first-principles calculations have been proved to be a powerful tool in studying electrode materials, not only for calculation of phase equilibria and thermodynamic properties,but also for prediction of cell voltages in Li ion batteries,which allows for the design of future electrode materials with improved stability and efficiency. Examples of the cathode systems(Li-O,Li-Co-O and Li-Ni-O) and anode systems(Li-Sb and Li-Sn),which are studied by applying the CALPHAD approach and first-principles calculations,are presented.展开更多
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 thermodynamic study has been carried out on M-Si-B (M=Fe, Ni) ternary systems. A regular solution approximation based on the sublattice model was adopted to describe the Gibbs energy for the individual phases in the...A thermodynamic study has been carried out on M-Si-B (M=Fe, Ni) ternary systems. A regular solution approximation based on the sublattice model was adopted to describe the Gibbs energy for the individual phases in the binary and ternary systems. Thermodynamic parameters for each phase were evaluated by using the experimental data. These parameters enabled us to obtain reproducible calculations of the isothermal and vertical section diagrams. The amorphous-forming ability of M-Si-B ternary alloys has been evaluated by introducing thermodynamic quantities obtained from the phase diagram calculations into Davies-Uhlmann kinetic formulations. For the computation, the time-temperature- transformation (TTT) diagram, which gives the time necessary for the formation of the detectable amount of crystal during transformation, was obtained at a finite temperature. The critical cooling rate for amorphization could be defined as the minimum cooling speed that does not intersect the TTT curve and, hence, these critical cooling rates enable us to evaluate the glass-forming ability of M-Si-B ternary alloys. The driving force for the crystallization of the crystalline phase was derived, on the basis of the thermodynamic functions of each phase formulated by the present study. The calculated results showed good agreement with the experimental data on the compositional range of amorphization in these alloy systems.展开更多
文摘高温高压相图在物理化学、矿物学、地球科学和极端条件下的材料科学中都具有重要的地位和应用价值,相图计算方法(alculation of phase diagram,CALPHAD)是建立温度-压强热力学相图和热力学数据库的主要方法,可以计算材料体系的相平衡、组成相的相分数和相成分、热力学性质,一定程度上解决单一实验建立高温高压相图的困难。本文对基于CALPHAD的高温高压相图建模方法进行了详细介绍,并总结其当前面临的问题和下一步研究方向,为极端条件下材料设计和性能评估奠定基础。
基金Project(52071339)supported by the National Natural Science Foundation of ChinaProject(2020JJ4739)supported by the Natural Science Foundation of Hunan Province,ChinaProject(201009-K)supported by the Guangxi Key Laboratory of Information Materials(Guilin University of Electronic Technology),China。
基金The financial supports from the National Key Laboratory of Science and Technology on High-strength Structural Materialsthe National Natural Science Foundation of China(No.51771235)。
文摘采用CALPHAD(CALculation of PHAse Diagrams)方法重新对Mg-Al-Gd三元系进行评估,获得一套自洽的热力学参数。用Mg_(x)(TM,Mg)_(6)(RE,Mg)_(8)热力学模型(TM=过渡金属,RE=稀土金属)描述长周期堆积有序相14H和18R。计算代表性的等温截面、垂直截面、液相线投影图和相关的零变量反应,与实验数据进行比较,表明所得热力学参数的可靠性。绘制了整个三元体系的反应图,并对几种Mg-Al-Gd合金的Scheil凝固路径和相分数进行计算和分析,清楚地描述了凝固过程中各相的形成以及γ和LPSO相的相分数随Gd成分的变化,这些是影响Mg-Al-Gd合金的显微硬度、极限抗拉强度和屈服强度的重要因素。
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.
基金Project(50771106 50731002) supported by the National Natural Science Foundation of ChinaProject(06FJ3006) supported by the Hunan Provincial Science and Technology Department, China
文摘With CALPHAD(calculation of phase diagrams) method,the solidification paths of several Al-rich Al-Mg-Er alloys were calculated with Scheil-Gulliver model in the Thermo-calc software. And the amounts of several phases formed during solidification were also calculated. Synchronously,the heat-treatment temperatures of the same alloys were predicted by thermodynamic calculation. The calculated results show that by adding 0.4%Er(mass fraction),the strength effect of Er in Al-Mg alloy is better. This result is in agreement with the experimental investigations.
基金Sponsored by the National Natural Science Foundation of China(Grant Nos.51531009 and 51671219)Natural Science Foundation of Hunan Province(Grant No.2017JJ3409)the Deutsche Forschungsgemeinschaft(DFG)CH-1688/1-1 and Nachwuchsakademie Program
文摘Design and development of novel electrode materials is one of several hot topics in studying Li ion battery. The CALPHAD(CALculation of PHAse Diagrams) approach enables calculation of stable and metastable phase equilibria,as well as thermodynamic properties for various materials,w hich has been applied to accelerate modern materials design in recent years. The traditional trial-and-error method is being replaced by the integration of CALPHAD with first-principles calculations,as well as empirical methods and key experiments. The CALPHAD approach and first-principles calculations have been proved to be a powerful tool in studying electrode materials, not only for calculation of phase equilibria and thermodynamic properties,but also for prediction of cell voltages in Li ion batteries,which allows for the design of future electrode materials with improved stability and efficiency. Examples of the cathode systems(Li-O,Li-Co-O and Li-Ni-O) and anode systems(Li-Sb and Li-Sn),which are studied by applying the CALPHAD approach and first-principles calculations,are presented.
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.
文摘A thermodynamic study has been carried out on M-Si-B (M=Fe, Ni) ternary systems. A regular solution approximation based on the sublattice model was adopted to describe the Gibbs energy for the individual phases in the binary and ternary systems. Thermodynamic parameters for each phase were evaluated by using the experimental data. These parameters enabled us to obtain reproducible calculations of the isothermal and vertical section diagrams. The amorphous-forming ability of M-Si-B ternary alloys has been evaluated by introducing thermodynamic quantities obtained from the phase diagram calculations into Davies-Uhlmann kinetic formulations. For the computation, the time-temperature- transformation (TTT) diagram, which gives the time necessary for the formation of the detectable amount of crystal during transformation, was obtained at a finite temperature. The critical cooling rate for amorphization could be defined as the minimum cooling speed that does not intersect the TTT curve and, hence, these critical cooling rates enable us to evaluate the glass-forming ability of M-Si-B ternary alloys. The driving force for the crystallization of the crystalline phase was derived, on the basis of the thermodynamic functions of each phase formulated by the present study. The calculated results showed good agreement with the experimental data on the compositional range of amorphization in these alloy systems.
