期刊
SOLID STATE COMMUNICATIONS
卷 338, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2021.114483
关键词
Density-functional theory; Structure; Electronic property; Elastic property
资金
- Natural Science Foundation of Shanxi province [201801D221005]
- National Natural Science Foundation of China [12047571, 1331KSC]
The study reveals that I/4mmm-FeH5 exhibits good mechanical stability between 100 GPa and 300 GPa, with metallic properties and ionic bond formation under pressure. The elastic moduli show a monotonic increase with pressure.
First-principles method is performed to investigate the structural, electronic, and mechanical characteristics of the tetragonal I/4mmm-FeH5 in the pressure range from 100GPa to 300 GPa. At 130 GPa and 150 GPa, the lattice parameters of I/4mmm-FeH5 are matched well with available values. The pressure has a more significant influence on the (c) over right arrow direction than the (a) over right arrow and (b) over right arrow direction. Electronic calculations predicted that the I4/mmm-FeH5 has weak metallic behaviors and the ionic bond between Fe and H atom under pressure. The obtained elastic constants reveal the I/4mmm-FeH5 is mechanically stable between 100 GPa and 300 GPa. The bulk, shear, and Young's modulus are evaluated by Voigt-Reuss-Hill approximation. All these polycrystalline elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson's ratio, Pugh's criterion, and Cauchy pressure indicate that the I4/mmm-FeH5 is ductile against pressure. Mechanical anisotropy is evaluated through several physical parameters. Finally, the Debye temperature estimated from the average wave velocity is found to monotonically increase with pressure.
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