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phase diagram optimization and calculation of the systems containing rare earth chlorides'

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Progress in Natural Science:Materials International 1995年第4期

作者：乔芝郁邢献然王明生庄卫东桂玮珍段淑贞郑朝贵叶于浦 Beijing 100083 Beijing 100871 China China Baotou Institute of Iron and Steel Technology. Department of Chemistry Department of Physical Chemistry Peking University University of Science and Technology Beijing

Several models used for describing the Gibbs energy of liquid phase containing rare earth chlorides are briefly discussed. In order to reliably predict the ternary thermodynamic properties from its sub-binary ones, a thermodynamic criterion is proposed to reasonably identify the symmetry of ternary system. A series of binary and ternary phase diagrams of the rare earth containing chloride systems have been optimized and calculated. The agreement between calculated and measured phase diagrams is good enough.

关键词： phase diagram calculation thermodynamic analysis rare earth chloride system.

基于第一性原理的5083 铝合金第二相理化性质研究

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Re-assessment and Optimization of the Ga-M (M=In, Sb,Pb) Systems with Chemsage

材料科学 2024年第5期14卷 679页

作者：许磊方志杰付向辉李江宇汪育晶黄文辉广西科技大学机械与汽车工程学院，广西柳州广西广投柳州铝业股份有限公司，广西柳州

为揭示5083合金第二相对合金性能影响机理，本文采用相图计算的方式，研究了5083合金中潜在的第二相种类及数量，并在此基础上，通过量子力学计算的方法，系统探究了合金中潜在各相的弹性常数以及与α-Al基体间费米能差值等理化性质。... 详细信息

为揭示5083合金第二相对合金性能影响机理，本文采用相图计算的方式，研究了5083合金中潜在的第二相种类及数量，并在此基础上，通过量子力学计算的方法，系统探究了合金中潜在各相的弹性常数以及与α-Al基体间费米能差值等理化性质。研究结果表明合金中潜在第二相主要有β-Al3Mg2、Al6Mn、T-AlCuMgZn、E-AlCrMgMn、Mg2Si、Al3M_Do22及Al3Fe，其体模量从大到小排布顺序为Al3Ti、Al6Mn、Al3Fe、E-AlCrMgMn、T-AlCuMgZn、Mg2Si及β-Al3Mg2，剪切模量亦类同，除Mg2Si与β-Al3Mg2互换位置。合金中与α-Al基体腐蚀电位差异大小排布顺序为Mg2Si、Al3Fe、Al6Mn、T-AlCuMgZn、E-AlCrMgMn、β-Al3Mg2以及Al3Ti，各相与α-Al基体间形成微腐蚀电池能力依次减弱。

关键词： 5083铝合金第二相相图计算第一性原理计算 5083 Aluminum Alloy The Second phase phase diagram calculation The First Principles calculation

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International Journal of Minerals,Metallurgy and Materials 1998年第4期12卷 212-218页

作者： Xianran Xing Thiyu Qiao Herbert IPser( Institute of Inorganic Chemistry, University of vienna,A-1090wien,Austria)( Applied Science School, University of Science and Technology Beijing, Beijing 100083, China) Institute of Inorganic Chemistry University of Vienna A-1090 Wien Austria Applied Science School University of Science and Technology Beijing Beijing 100083 China

The thermodynamic properties and the phase diagrams of the systems Ga-M (M = In, Sb, Ph) were critically re-assessed and optimized employing the software package ChemSage for the calculation of thermodynamicequilibria. The Redlich-Kister/Margules formalism was employed for all solution phases and sets of self-consistentthermodynamic parameters were obtained. The results of re-assessment and optimization are compared with previous work, they are in excellent agreement with most experimental data.

关键词： phase diagram calculation CALPHAD method gallium-based alloy thermodynamic property

calculation of RECl_3-CaCl_2-LiCl phase diagrams(RE=La, Ce, Pr, Nd)

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Journal of Rare Earths 1994年第1期12卷 6-12页

作者：乔芝郁邢献然段淑贞郑朝贵 Univ of Science and Technology Beijing Beijing China

Based on the assessment and optimization of nine experimental sub-binary phase diagramsand thermodynamic data (RECl3-LiCl, RECl3-CaCl2 and CaCl2-LiCl), four phase diagrams of theRECl3-CaCl2-LiCl systems are calculated... 详细信息

关键词： phase diagram calculation Rare earth chloride Molten salt phase diagram

Theoritical and Experimental Studies on the phase Equilibria and phase diagrams on the Salt-Water Systems

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Acta Geologica Sinica(English Edition) 2014年第S1期88卷 307-309页

作者： DENG Tianlong WANG Shiqiang MENG Lingzong GUO Yafei YU Xiaoping LIU Yuanhui Tianjin Key Laboratory of Marine Resources and Chemistry College of Marine Science and Engineering at Tianjin University of Science and Technology

1 Introduction Salt lakes are widely distributed in the world,and salt lakes in China are mainly located in the area of the Qinghai-Xizang(Tibet),and the Autonomous Regions of Xinjiang and Inner *** are more than 700s... 详细信息

关键词： stable phase equilibrium metastable phase equilibrium experimental phase diagram calculating phase diagram phase diagram calculation

New Method for the calculation of Stable phase diagrams

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Advances in Manufacturing 1997年第1期 75-78页

作者：李麟 L.Delaey P.Wollants O.V.D.Biest

Numerical methods commonly used for the calculating phase diagrams were listed. A new method to calculate stable phase diagrams was presented which possesse the advantages of both the New-ton Raphson method and the simplex method. This method is suitable for the calculation of the stable equilibria in complicated systems. For example. calculated results in comparison with experimental results as well as the prediction of new systems were shown in the present work

关键词： numerical method phase diagram calculation