Thermodynamic description of the Cr-Mn-Si system

被引：6
|
作者：
Berche, Alexandre [1 ,2 ]
Tedenac, Jean-Claude [1 ]
Jund, Philippe [1 ]
机构：
[1] Univ Montpellier 2, ICGM, UMR CNRS 5253, Pl E Bataillon CC1506, F-34095 Montpellier, France
[2] Univ Montpellier 2, ICGM, UMR CNRS 5253, MESO, Pl E Bataillon CC1506, Montpellier, France
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2016年 / 55卷
关键词：
Thermodynamic properties; Ab-initio calculations; Calphad method; Solid solutions; TOTAL-ENERGY CALCULATIONS; GE-MN; AL; GERMANIUM; UND;
D O I：
10.1016/j.calphad.2016.09.002
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
First-principles (Density Functional Theory and SQS) calculations and the Calphad method are combined to obtain a thermodynamic description of the Cr-Mn-Si system. Especially the mixing enthalpies and the magnetic moments in solid solutions with substitutions of Cr by Mn are calculated at 0 K using the DFT for different structures. Such data are then used together with the available literature data to obtain a general description of the ternary system. (C) 2016 Published by Elsevier Ltd.
引用
收藏
页码：181 / 188
页数：8
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