Insight into Phase Stability in the Mg-Pd System: The Ab Initio Calculations

被引：11

作者：

Gierlotka, W. ^{[1
]}

Debski, A. ^{[2
]}

Terlicka, S. ^{[2
]}

Gasior, W. ^{[2
]}

Peska, M. ^{[3
]}

Polanski, M. ^{[3
]}

机构：

[1] Natl Dong Hwa Univ, Mat Sci & Engn Dept, Hualien, Taiwan

[2] Polish Acad Sci, Inst Met & Mat Sci, 25 Reymonta St, PL-30059 Krakow, Poland

[3] Mil Univ Technol, 2 Kaliskiego St, PL-00908 Warsaw, Poland

来源：

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION | 2020年 / 41卷 / 05期

关键词：

ab initio calculations; intermetallics; magnesium alloys; thermodynamics; MAGNESIUM;

D O I：

10.1007/s11669-020-00836-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Thermodynamic properties of all reported up to date intermetallic phases in Mg-Pd equilibrium system are reported in this work. Ab-initio method was applied to calculate formation energies, relaxed lattice constants and bulk moduli. The consistent set of data was obtained, including formation energies and bulk moduli of Mg6Pd and Mg9Pd11 that were calculated for the first time. The obtained energies of formation can be used for future thermodynamic optimization of promising hydrogen storage material Mg-Pd.

引用

页码：681 / 686

页数：6

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