Ontology highlight
ABSTRACT:
SUBMITTER: Wang W
PROVIDER: S-EPMC7264295 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
Wang Wenjie W Zhang Chuanzhao C Jin Yuanyuan Y Li Song S Zhang Weibin W Kong Panlong P Xie Chengwu C Du Chengzhuo C Liu Qian Q Zhang Caihong C
Scientific reports 20200601 1
Based on a combination of the CALYPSO method for crystal structure prediction and first-principles calculations, we explore the crystal structures of VH<sub>2</sub> under the pressure range of 0-300 GPa. The cubic Fm-3m phase with regular VH<sub>8</sub> cubes is predicted to transform into orthorhombic Pnma structure with fascinating distorted VH<sub>9</sub> tetrakaidecahedrons at 47.36 GPa. Both the Fm-3m phase at 0 GPa and the Pnma phase at 100 GPa are mechanically and dynamically stable, as v ...[more]