Ontology highlight
ABSTRACT:
SUBMITTER: Ling F
PROVIDER: S-EPMC7066655 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Ling Feifei F Luo Kun K Hao Lingjuan L Gao Yufei Y Yuan Zhikang Z Gao Qi Q Zhang Yang Y Zhao Zhisheng Z He Julong J Yu Dongli D
ACS omega 20200228 9
High-pressure phase transitions of AlB<sub>2</sub>-type transition-metal diborides (TMB<sub>2</sub>; TM = Zr, Sc, Ti, Nb, and Y) were systematically investigated using first-principles calculations. Upon subjecting to pressure, these TMB<sub>2</sub> compounds underwent universal phase transitions from an AlB<sub>2</sub>-type to a new high-pressure phase tP6 structure. The analysis of the atomistic mechanism suggests that the tP6 phases result from atomic layer folds of the AlB<sub>2</sub>-type p ...[more]