期刊
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
卷 60, 期 -, 页码 7-15出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2017.11.001
关键词
Magnesium hydride polymorphs; Density functional theory; Thermodynamic calculations; Phase diagram P-T
类别
资金
- Bulgarian National Science Found [T-02-16]
- National Authority for Scientific Research, Romania [84 CpI/13.09.2007]
- Bulgarian Academy of Science
- Romanian Academy
- Nanotechnology and Advanced Materials research program at EBRC/KISR
This paper focuses primarily on the P-T phase diagram determination by considering six polymorphs of magnesium hydride (alpha - rutile TiO2, P4(2)/mnm, beta - cubic modified CaF2, Pa (3) over bar, gamma - orthorhombic PbO2, Pbcn, (delta') - orthorhombic, Pbca and cubic - Fm (3) over bar m). The Gibbs free energy and other thermodynamic properties were evaluated by DFT-based thermodynamic calculations, within the frame of the quasi-harmonic approximation, for the pressure range 0-10 GPa and temperatures between 0 and 1200 K. Furthermore, the structural, energetic, and electronic properties of the investigated structures are conversed.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据