根据二元合金相图计算脱氧元素的熔化热

根据9幅二元合金相图，分别计算了6种炼钢用脱氧元素Si、Ca、Ba、Mn、La和Al的熔化热。根据二元合金相图计算脱氧元素的熔化热的方法，对确定出钢温度和钢水脱氧过程的热力学分析及计算有一定的实际意义。     

FeO-V2O5二元相图的研究

对FeOV2O5二元系通过XRD试验进行物相分析,理论计算中间化合物的热力学参数,并建立了溶液热力学模型,结合FACT软件计算绘制出FeO-V2O5二元系相图,通过DSC试验和XRD试验验证相图.此体系相图由三个共晶反应组成并且生成两种中间化合物反式尖晶石Fe2VO4和钒酸铁FeVO4,试验的结果对理论计算出的相图有很...     

MNO_3–Ca(NO_3)_2 (M=Li,Na,K)二元相图的热力学优化

基于CALPHAD方法对MNO3-Ca(NO3)2(M=Li,Na,K)二元相图的试验数据首次进行了热力学优化拟合,得到了3个二元相图的过量混合热力学性质的参数及Ca(NO3)2的熔化吉布斯自由能随温度变化的函数表达式,并用拟合的参数计算了3个二元相图,最后将计算得到的相图与试验相图进行了比较。     

新型奥氏体热作模具钢6Mn14Cr3Mo2V2的强韧化机制

通过OM、SEM与TEM分析新型奥氏体热作模具钢6Mn14Cr3Mo2V2的微观组织,利用电解法萃取6Mn14Cr3Mo2V2在退火、固溶及时效状态下的碳化物,通过XRD对其进行物相分析,并与Thermo-Calc热力学相图计算结果进行比较.研究表明:钢中组织为单相奥氏体+碳化物,在时效状态下,钢中碳化物含量约为4.5...     

简单共晶系相图的计算机计算

根据热力学原理和热力学数据，用计算机计算和绘制了一些简单共晶系相图，并用计算机打印相应的部分相图数据。     

Fe(Ⅲ)-Mn(Ⅱ)-As(Ⅴ)-H2O系相图的建立

依据实验数据利用DIASTAB计算机程序,建立了Fe(Ⅲ)-Mn(Ⅱ)-As(Ⅴ)-H20系的稳定性相图.所建立的相图表明,在pH=3.5～6.0范围内,体系内稳定存在的固体化合物为Fe(Ⅲ)-Mn(Ⅱ)-As(Ⅴ)化合物、MnHAsO4和Mn3(AsO4)2,用DIASTAB计算机程序对实验数据进行逼近计算,算得前者的生成自由能为-245.5kcalmol-1;相图还表明,依靠所研究的体系,水相除砷不可能达到WHO规定的砷最大污染值0.05mg/L的标准.     

CaO-SiO2-FeOx-MgO氧化物体系液相区及相关系计算

焚烧垃圾底灰的主要氧化物组分为SiO2、CaO、Al2O3、Fe2O3、Na2O和MgO,该六元体系相关系和热力学性质对于焚烧底灰渣化处理中玻璃相形成以及重金属低浸出具有重要影响.本文运用计算热力学理论及相图计算方法,对CaO-SiO2-FeOx-MgO四元氧化物体系的热力学性质进行了研究,获得了描述该四元系液相吉布斯自由能的模型参数,并依此计算了不同温度及氧分压下SiO2-FeOx-MgO、CaO-SiO2-FeOx和CaO-SiO2-FeOx-MgO体系液相区和高铁区域的相关系.计算结果表明温度及氧分压对上述3个氧化物体系的液相区及高FeOx区域的相平衡关系具有较大影响     

Fe--Sialon复合材料中 Fe3 Si 合成热力学分析及实验验证

对淤泥沙原料中Fe3O4及其中间产物Fe O和Fe可能参与的反应进行了热力学分析.结合绘制的不同CO分压下Fe-Si体系在C和Si O2过量下的优势区相图及Fe-O-N体系热力学参数状态图,得出体系中Fe元素最终以Fe3Si形式存在,为淤泥沙合成O'-Sialon-Si C-Fe3Si(即Fe-Sialon)复合材料提供了热力学理论依据.在热力学分析的基础上,以淤泥沙为主要原料,采用碳热还原氮化法制备了Fe-Sialon复合材料,并借助X射线衍射仪和扫描电子显微镜对烧结体的物相和显微形貌进行了表征,得出产物的主晶相为O'-Sialon,还含有少量的Si C和Fe3Si相,晶粒呈现为纤维状、絮状或短柱状,与热力学分析结果(Fe元素最终以Fe3Si存在)吻合.     

相图计算研究的进展

相图计算作为材料设计的一部分受到了人门更多的重视.本文概述了相图计算的优点,简要评述了相图计算方法的发展现状和前沿研究,着重强调了将第一性原理计算和相图计算方法相结合以及基于相图计算热力学数据库预测体系物理性质对于材料设计和冶金过程优化的重要性.     

有色金属合金相图的热力学分析

本文进行了合金 TD(热力学数据)和 FD 相图之间关系的简述。详细地阐述了 Le Chatelier-Schroder,van Laar—Bowen 和 Schottky 方程式在合金相图的热力学及几何热力学上的计算方法。并描述了合金中真实溶液、规则溶液的关系,以及它们的一些理论.总结了二元由 TD 确定三元 TD 的半经验公式。最后说明了用 TD 计算 FD 的方法。     

Thermodynamic Optimization of TmCl3-ACl （A = Na, K, Rb, Cs）Phase Diagrams

As well known, molten salt electrolysis was wide ly used for the production of rare earth metals andtheir alloys. And, phase diagrams are the most impor tant data for fused electrolytes. Dealing with the bina ry phase diagrams relating to rar…     

电子组装无铅焊料的热力学、动力学计算及合金设计

Computational thermodynamics and kinetics were used to design the Pb-free micro-solders for replacing the conventional Sn-Pb solders because of the health and environmental safety problem.On the basis of CALPHAD (Calculation of Phase Diagrams) method we can easily calculate properties such as the liquidus projection, isothermal and vertical sectional diagrams and phase fraction in multicomponent system including Ag, Bi, Cu, In, Sb, Sn, Zn and Pb elements. In addition, other related information such as the surface tension, viscosity of the liquid phase and solidification simulation can also be obtained. DICTRA (Diffusion Controlled Transformation) software was used to simulate the interfacial reactions between substrate and Pb-free solders, which can easily give the information on the growth of intermetallic compounds and moving speed of interface between substrate and solders etc.     

Thermodynamic Assessment of DyCl3-MCl （M= Na, K, Rb, Cs） Systems

Using the CALPHAD （Calculation of Phase Diagram） technique, the DyCl3-MCl （M = Na, K, Rb, Cs） systems were optimized and calculated. The modified quasi-chemical model in the pair approximation for short-range ordering was used to describe the Gibbs energies of the liquid phase in these systems. From the measured phase diagram data and experimental thermodynamic properties, a series of thermodynamic functions were optimized base on an interactive computer-assisted analysis. The optimized parameters and the experimental data were thermodynamically self-consistent. The optimized results were discussed.     

Thermodynamic optimization and calculation of phase diagrams of YbCl3-MCl (M=Na, K, Rb, Cs)

YbCl3-MCl (M = Na, K, Rb, Cs) systems were optimized and calculated using the CALPHAD (CALculation of PHAse Diagram) technique. The modified quasi-chemical model in the pair-approximation for short-range ordering was used to describe the Gibbs energies of liquid phase in the systems. On the basis of the measured phase diagram data and experimental thermodynamic properties, a series of thermodynamic functions were optimized and calculated through an interactive computer-assisted analysis. Furthermore, some reasonable discussions on the thermodynamic parameters for these strong interaction binary systems were carried out. The results showed that the optimized parameters and experimental data are thermodynamically self-consistent.     

Phase Formation in Equiatomic High Entropy Alloys: CALPHAD Approach and Experimental Studies

CALPHAD approach has been used to predict the stable phases, their relative amounts and compositions in multicomponent equiatomic high entropy alloys. The results show a good match between the predictions and experimental results on the phase formation for two equiatomic high entropy alloys (CrCoCuNi and CrCuMnNi alloys) prepared by mechanical alloying, considering the kinetic constraints of the non-equilibrium processing route.     

Computation of Ni-Cr phase diagramvia a combined first-principles quantum mechanical and CALPHAD approach

A first-principles quantum-mechanical computational code has been used to compute the energy of formation for selected ordered and topologically close-packed (TCP) phases in a Ni-base alloy. The thermodynamic data are incorporated into an existing database for Ni alloys and used in conjunction with the CALPHAD approach to compute the binary Ni-Cr phase diagram. In addition, a thermodynamic model is used to treat long-range ordering and the formation of the Ni₂Cr. The phase field for ordering is compared against that predicted by the Thermo-Calc to elucidate possible implications on the long-term phase stability of Ni-base alloys in a nuclear waste repository environment.     

Phase equilibria and thermodynamics of binary copper systems with 3d-metals. II. The copper-vanadium system

Thermodynamic assessment of the Cu-V system was carried out using the CALPHAD method. The excess heat capacity of the liquid phase was taken into account in the model of its excess Gibbs free energy. Excess thermodynamic properties of limiting solid solutions were represented by regular solution models. A self-consistent set of thermodynamic parameters was obtained using data on the mixing enthalpy and information on the phase equilibria. The thermodynamic properties of the phases and the phase diagram along with its metastable extension were calculated using this set of parameters. The thermodynamic model of the system was used in order to predict the composition limits of formation of supersaturated solid solutions prepared by highly nonequilibrium methods of synthesis. __________ Translated from Poroshkovaya Metallurgiya, Nos. 5–6(449), pp. 71–79, May–June, 2006.     

Experimental Investigation and Thermodynamic Modeling for the Mg-Nd-Sr System

Microstructure examination, phase analysis, and DSC measurement on the equilibrated ternary alloys not only enabled exploration of the phase equilibria relations of the Mg-Nd-Sr ternary but also thermodynamic assessment of the ternary system in the context of the CALPHAD approach. Thermodynamic modeling, further coupled with first principle calculations, was thereafter used to predict a panoramic phase diagram for the Mg-Nd-Sr ternary system at the Mg-rich corner.