Mo-RE二元合金相图的热力学数据库

利用CALPHAD方法,选择和建立合理的热力学模型,并结合相平衡及热力学性质的相关实验信息,对Mo-RE (RE: Ce, Pr, Nd, Sm, Eu, Tb, Ho, Er, Tm, Yb, Lu)各二元系相图进行了热力学优化与计算。其中,液相和端际固溶体相的Gibbs自由能采用亚正规溶体模型描述,气相的Gibbs自由能采用理想气体模型描述。计算结果与实验数据取得了良好的一致性,最终得到了一组自洽的合理描述Mo-RE二元系各相自由能的热力学参数,建立了Mo-RE (RE: Ce, Pr, Nd, Sm, Eu, Tb, Ho, Er, Tm, Yb, Lu)二元合金相图的热力学数据库。该热力学数据库可以提供相平衡及热力学性质等多种信息,为外推计算三元以及更多组元体系的相平衡提供理论基础,并为相关体系的合金设计及制备提供重要的理论指导。     

Cu-Ni-Sn三元系相平衡的热力学计算

基于Cu-Ni-Sn三元系的相平衡和热力学的实验信息,采用亚正规溶体模型描述液相和fcc相的Gibbs自由能,为了预测该体系中bcc相的A2-B2有序-无序转变,bcc相的Gibbs自由能采用双亚点阵模型进行描述.利用CALPHAD(相图计算)方法评估了Cu-Ni-Sn三元系各相的热力学参数,计算的富Cu侧相图和热力学性质与实验数据比较一致.并对该三元系中bcc相的A2-B2有序-无序转变及fcc相的溶解度间隙进行了计算.这些计算结果对利用析出强化以及Spinodal分解开发高强度和高导电性的新型Cu基合金的组织设计具有一定的指导意义.     

热力学优化Bi-Ni二元系

基于文献报导的实验数据,采用相图计算（CALPHAD）方法,热力学优化了Bi-Ni二元系相图。该二元系的液相、fcc_A1（Ni）相和rhombohedral_A7（Bi）相用替换溶液模型来描述,其过剩吉布斯自由能用Redlich-Kister多项式来表达。考虑到晶体结构（NiAs型）以及与多组元体系热力学数据库的兼容性,中间化合物BiNi相采用亚点阵模型：（Bi）（Ni,Va）（Ni,Va）;Bi3Ni相处理为化学计量比化合物。最后,通过优化该二元系实测的相图和热力学数据,获得一组能够表达各相吉布斯自由能的自洽的热力学参数。根据这些热力学参数计算的相图和热力学数据与报导的实验数据吻合良好。     

Au-Ag-Al系相图的热力学优化和计算

使用计算相图方法(CALPHAD)计算Au-Ag-Al的三元相图时,三个边际二元相图(Au-Al,Au-Ag,Ag-Al)的准确性对三元相图的计算有很大的影响,目前Au-Al边际二元相图存在着一定的矛盾。在综合评估Au-Al体系实验数据的基础上,优化和计算了Au-Al合金体系的平衡相图,使用置换式溶体溶液模型描述Au-Al体系中液相、Bcc和Fcc相的吉布斯自由能,分别用亚点阵模型(Al)(Au)4、(Al)3(Au)8、(Al)(Au)2、(Al)(Au)和(Al,Au)2(Al,Au)描述AlAu4、Al3Au8、AlAu2、AlAu和Al2Au相,通过Pandat软件优化得到一组各相的热力学参数,计算得到的Au-Al相图与实验数据和热力学数据相吻合。结合Au-Ag和Ag-Al的热力学参数,计算了Au-Ag-Al液相面投影图和等温截面图,液相面投影图显示该三元系存在8个四相平衡反应,对Au-Ag-Al合金的研究具有指导意义。     

Ti—Al—Nb三元系中α／β及α／γ相平衡的热力学计算

对三元系不同结构相平衡进行了巨势法分析。确定了三元系不同结构相平衡的巨势法计算方法，采用亚正规溶体模型描述Ti-Al-Nb三元系中α，β和γ相的Gibbs自由能，由Ti-Al,Al-Nb和Nb-Ti二元系及Ti-Al-Nb三元系相平衡数据。计算了相互作用参数IAlNb^α,INbTi^α,ITiAl^β,IAlNb^βINbTi^β,ITiAl^γ,IAlNb^γ和INbTi^γ，利用获得的热力学参数，运用巨势法对Ti-Al-Nb三元系1423-1673K范围内α/β及α/γ相平衡进行了计算，计算结果与实测相图吻合得很好，证明本方法是可行的，获得的相互作用参数值是合理的。     

RE-X二元合金相图的热力学数据库

利用CALPHAD方法,采用亚正规溶体模型、亚点阵模型以及理想气体模型来描述RE-X(Ag,Bi,Cr,Mn,Mo,V,Zn)中二元系各相的Gibbs自由能,并结合相平衡及热力学性质的实验结果,对Ag-RE(RE:Sc,Y Nd,Sm,Gd,.Tb,Ho,Er)、Bi-RE(RE:Nd,Tm,Er,Ho,Pr,Gd)、...     

Au-Pt二元合金的热力学评估(英文)

基于最近实验测得的Au-Pt二元体系相平衡数据,利用Calphad方法重新评估Au-Pt二元体系的热力学参数。采用亚正规溶体模型Redlich-Kister等式描述液相和面心立方相的Gibbs自由能。考虑热力学第三定律的限定,以再现相平衡数据和固相热力学性质,包括活度和混合焓,优化Au-Pt二元系统热力学参数。优化结果表明:Au-Pt合金系统的溶解度间隙边界向富Au侧偏移,其顶点位置在1200°C,Au-56%Pt。     

Ir-Pt二元相图的优化计算

利用Pandat相平衡热力学计算软件优化和计算了Ir-Pt二元相图。采用SGTE(Science Group Thermodata Europe)数据库中的表达式描述纯组元(Ir和Pt)的Gibbs自由能,采用固溶体相热力学模型描述Ir-Pt二元体系中的液相和固溶体相。利用Pandat中的PanOptimizer优化平台,并结合最新的相关数据,对Ir-Pt二元体系中各相的参数进行了优化,优化得到了Ir-Pt二元体系中各相的热力学参数。利用优化的热力学参数对Ir-Pt二元合金相图进行了计算,计算得到的相图表明调幅分解的临界点为995℃、50%Ir(摩尔分数)左右,与SGTE贵金属合金数据库所提出的Ir-Pt二元体系在相图和热力学数据上都较为吻合。     

Mg-Pr二元体系热力学优化（2）

相图热力学优化是材料设计理论和方法最重要的组成部分，是新材料的开发和应用的重要依据之一。相图计算即CALPHAD技术，主要是依据化学热力学原理和基本关系，计算热力学体系的平衡性质。一个物质体系的热力学特征函数确定以后，这个物质体系的全部热力学性质都可以计算出来，其中包括相图。镁合金是最轻的一种金属结构材料，广泛应用于航空航天、汽车、电子工业等许多领域。镁一镨合金作为镁合金的一种，也具有非常广阔的应用前景。本工作采用瑞典皇家工学院开发的相平衡计算软件Thermo-Calc系统，利用CALPHAD技术，通过选择或建立合理的热力学模型，将相图和热力学数据联系起来，对镁-镨二元合金体系相图和热力学数据进行热力学优化和评估，获得自洽的Mg-Pr体系的热力学描述即体系中所有物相，包括溶体相和金属间化合物的Gibbs自由能，为相关材料的设计和工艺制定服务。     

Mg-Pr二元体系热力学优化（3）

相图热力学优化是材料设计理论和方法最重要的组成部分，是新材料的开发和应用的重要依据之一。相图计算即CALPHAD技术，主要是依据化学热力学原理和基本关系，计算热力学体系的平衡性质。一个物质体系的热力学特征函数确定以后，这个物质体系的全部热力学性质都可以计算出来，其中包括相图。镁合金是最轻的一种金属结构材料，广泛应用于航空航天、汽车、电子工业等许多领域。镁-镨合金作为镁合金的一种，也具有非常广阔的应用前景。本工作采用瑞典皇家工学院开发的相平衡计算软件Thermo-Calc系统，利用CALPHAD技术，通过选择或建立合理的热力学模型，将相图和热力学数据联系起来，对镁-镨二元合金体系相图和热力学数据进行热力学优化和评估，获得自洽的Mg-Pr体系的热力学描述即体系中所有物相，包括溶体相和金属间化合物的Gibbs自由能，为相关材料的设计和工艺制定服务。     

Thermodynamic modeling of the Ce–Zn and Pr–Zn systems

In order to develop the thermodynamic database of phase equilibria in the Mg–Zn–Re (Re: rare earth element) base alloys, the thermodynamic assessments of the Ce–Zn and Pr–Zn systems were carried out by using the calculation of phase diagrams (CALPHAD) method on the basis of the experimental data including thermodynamic properties and phase equilibria. Based on the available experimental data, Gibbs free energies of the solution phases (liquid, bcc, fcc, hcp and dhcp) were modeled by the subregular solution model with the Redlich–Kister formula, and those of the intermetallic compounds were described by the sublattice model. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compound in the Ce–Zn and Pr–Zn binary systems. An agreement between the present calculated results and experimental data is obtained.     

Thermodynamic Assessment of the Ti-Ir System

The thermodynamic assessment of the binary system Ti-Ir has been carried out by modeling the Gibbs energy of all individual phases using the calculation of phase diagrams approach based on the available literature data including the phase equilibria and thermodynamic properties. The Gibbs free energies of the liquid, bcc, fcc and hcp phases were described by the subregular solution model with Redlich-Kister formula, and those of the intermetallic compounds (Ti₃Ir, γTiIr, βTiIr and TiIr₃) in the Ti-Ir binary system were described by the two-sublattice model. The calculations are in good agreement with the literature data on both phase equilibria and thermodynamic properties in the Ti-Ir system.     

Thermodynamic database of the phase diagrams in Cu-Fe base ternary systems

A thermodynamic database of the Cu-Fe-X [X: aluminum (Al), cobalt (Co), chromium (Cr), manganese (Mn), molybdenum (Mo), niobium (Nb), nickel (Ni), vanadium (V)] systems was developed by the CALPHAD (Calculation of Phase Diagrams) method, where the Gibbs energies of solution phases such as the liquid, face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) phases are described by the subregular solution model, while the those of the bcc phase in the Cu-Fe-Al system and of all compounds are 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, much 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 Cu-Fe base alloys.     

Experimental investigation and thermodynamic calculation of the phase equilibria in the Co–Mo–W system

The isothermal sections in the Co–Mo–W ternary system at 600 °C, 800 °C, 1000 °C, 1100 °C, 1200 °C and 1300 °C have been determined using the Electron probe micro-analyzer (EPMA) and X-ray diffraction (XRD) techniques. A thermodynamic assessment of the Co–Mo–W ternary system was carried out by the CALPHAD (Calculation of Phase Diagrams) method. The Gibbs free energies of the liquid and solution phases were described by the subregular solution models, and those of intermetallic compounds were described by the sublattice model. A consistent set of thermodynamic parameters has been derived for describing the Gibbs free energies of each solution phase and intermetallic compound in the Co–Mo–W ternary system. The calculated phase diagrams and thermodynamic properties in the Co–Mo–W ternary system are in good agreement with experimental data.     

Thermodynamic assessments of the Cu–Th and Mo–Th systems

The thermodynamic assessments of the Cu–Th and Mo–Th binary systems were carried out by using Calculation of Phase Diagrams (CALPHAD) method on the basis of the experimental data including the thermodynamic properties and phase equilibria. The Gibbs free energies of the liquid, bcc, and fcc phases are described by the subregular solution model with the Redlich–Kister equation and those of the four intermetallic compounds Cu₆Th, Cu_3.6Th, Cu₂Th and CuTh₂ in the Cu–Th binary system were described by the sublattice model. A set of self-consistent thermodynamic parameters are obtained, and the calculated phase diagrams and thermodynamic properties are presented and compared with the experimental data from literatures. The calculated thermodynamic properties as well as phase diagrams are in good agreement with the experimental data.     

Thermodynamic Database for Phase Diagrams of Mn-RE Binary Alloy Systems

Thermodynamic assessment of Mn-RE (RE: Pr, Nd, Sm, Eu, Tb, Dy, Ho, Er, Tm, Yb, Lu) binary systems has been carried out by means of the calculation of phase diagrams method on the basis of experimental data including phase equilibria and thermodynamic properties. The Gibbs free energies of liquid phase and solid solution phases in the Mn-RE systems were all described by the subregular solution model with the Redlich–Kister formulation, whereas those of intermetallic compounds were described by the sublattice model. Sets of thermodynamic functions with self-consistent parameters leading to satisfactory agreement between calculated results and experimental data were eventually obtained. A primary thermodynamic database for the phase diagrams of the Mn-RE (RE: Pr, Nd, Sm, Eu, Tb, Dy, Ho, Er, Tm, Yb, Lu) binary systems was developed from these essential thermodynamic parameters. This database can be used not only to calculate the phase equilibria and thermodynamic properties of binary Mn-RE systems but also to extrapolate to higher-order systems, which can provide theoretical guidance for design and development of high-performance Mn-RE alloy materials.     

Thermodynamic database of the phase diagrams in the Mg-Al-Zn-Y-Ce system

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.     

A thermodynamic assessment of the Al-Cu-Mg ternary system

A thermodynamic assessment of the Al-Cu-Mg ternary system is presented. The Gibbs energies for the liquid and solid solution phases were modeled using the Redlich-Kister polynomial and the Wagner-Schottky model represented by the compound-energy formalism. The model parameters were obtained after fitting to previously critically assessed experimental phase diagram and thermodynamic data available in the literature. The thermodynamic functions and phase diagram calculated using the model parameters describe quite well the known experimental information. The complete set of Gibbs energies for all phases appearing in this system enables the calculation of thermodynamic values as a function of composition and temperature even for those ranges where no experimental information is available.