Density Functional Theory-Based Database Development and CALPHAD Automation

被引：12

作者：

Wang, Yi ^{[1
]}

Shang, Shunli ^{[1
]}

Chen, Long-Qing ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

JOM | 2013年 / 65卷 / 11期

基金：

美国国家科学基金会;

关键词：

1ST-PRINCIPLES LATTICE-DYNAMICS; THERMODYNAMICS;

D O I：

10.1007/s11837-013-0751-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the AlMg system.

引用

页码：1533 / 1539

页数：7

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