Ab initio study of intrinsic defects and diffusion behaviors in solid molecular hydrogens

Qingqiang Sun, Yingting Ye, Tianle Yang, Li Yang (), Shuming Peng, Xinggui Long, Xiaosong Zhou, Xiaotao Zu and Jincheng Du

The European Physical Journal B: Condensed Matter and Complex Systems, 2015, vol. 88, issue 12, 1-8

Abstract: The behaviors of intrinsic defects in solid molecular hydrogens (H 2 ) were investigated using ab initio calculations based on density functional theory. The results show that the formation energy of a vacancy is dependent on molecule orientation in disordered hexagonal close-packed (hcp) H 2 crystals, but independent of molecular orientation in face-centered cubic-Pa3 H 2 . Furthermore, H 2 molecules generally prefer to occupy the basal octahedral sites in hcp and octahedral sites in Pa3 structures. The formation energies of an interstitial H 2 depend sensitively on the volume of interstitial sites, and also on near spatial distributions of molecular axes of a H 2 in hcp H 2 crystals. The strong force field introduced by an interstitial H 2 might induce the rotation of molecular axes and reduce the formation energy of the interstitial H 2 . The migration barrier energy of a vacancy in Pa3 is larger than the average in hcp structures. However, the H 2 molecules prefer to jump though vacancies in the two structures of solid H 2 than the interstitial migrations. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1140/epjb/e2015-60749-1

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