Ab initio study of structural and mechanical property of solid molecular hydrogens

Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H 2 ). The influence of molecular axes of H 2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cub...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2015-06, Vol.88 (6), Article 161
Main Authors: Ye, Yingting, Yang, Li, Yang, Tianle, Nie, Jinlan, Peng, Shuming, Long, Xinggui, Zu, Xiaotao, Du, Jincheng
Format: Article
Language:English
Subjects:
Complex Systems
Condensed Matter Physics
Density functionals
Fluid- and Aerodynamics
Hydrogen
Mechanical properties
Pellet fusion
Physics
Physics and Astronomy
Regular Article
Solid State Physics
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Summary:Ab initio calculations based on density functional theory (DFT) were performed to investigate the structural and the elastic properties of solid molecular hydrogens (H 2 ). The influence of molecular axes of H 2 on structural relative stabilities of hexagonal close-packed (hcp) and face-centered cubic (fcc) structured hydrogen molecular crystals were systematically investigated. Our results indicate that for hcp structures, disordered hydrogen molecule structure is more stable, while for fcc structures, Pa3 hydrogen molecular crystal is most stable. The cohesive energy of fcc H 2 crystal was found to be lower than hcp. The mechanical properties of fcc and hcp hydrogen molecular crystals were obtained, with results consistent with previous theoretical calculations. In addition, the effects of zero point energy (ZPE) and van der Waals (vdW) correction on the cohesive energy and the stability of hydrogen molecular crystals were systematically studied and discussed.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2015-60042-5