y Path integral study on C15-type Laves TiCr2 hydride

被引：6
|
作者：
Miwa, Kazutoshi [1 ]
Asahi, Ryoji [1 ]
机构：
[1] Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2019年 / 44卷 / 42期
关键词：
Laves alloy hydride; Path integral method; Machine learning potential; Heat of solution; Hydrogen diffusion path; HYDROGEN STORAGE; MOLECULAR-DYNAMICS; DIFFUSION; SYSTEM; ALLOYS;
D O I：
10.1016/j.ijhydene.2019.07.086
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：
The path integral method has been applied for the C15-type Laves alloy hydride, TiCr2H1.3, to treat quantum mechanical effects on atomic nuclei. The atomic interaction is simulated by the machine learning potential which reproduces well the results of density functional calculations. The canonical ensemble is sampled using the hybrid Monte Carlo method at 300 K. The predicted heat of solution, - 19 kJ/molH(2), agrees well with the available experimental data. Hydrogen atoms dominantly occupy the 96g sites which form the closed hexagonal rings (HRs). Two H diffusion paths, the intra- and inter-HR paths, are identified, for which the activation barriers are evaluated to be 63 and 155 meV, respectively. They most likely correspond to different two H hopping modes assigned in the nuclear magnetic resonance experiment. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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页码：23708 / 23715
页数：8
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