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Universal Phase Transitions of AlB2-Type Transition-Metal Diborides.
Ling, Feifei; Luo, Kun; Hao, Lingjuan; Gao, Yufei; Yuan, Zhikang; Gao, Qi; Zhang, Yang; Zhao, Zhisheng; He, Julong; Yu, Dongli.
Afiliación
  • Ling F; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Luo K; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Hao L; Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, PR China.
  • Gao Y; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Yuan Z; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Gao Q; Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, PR China.
  • Zhang Y; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Zhao Z; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • He J; Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
  • Yu D; Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, PR China.
ACS Omega ; 5(9): 4620-4625, 2020 Mar 10.
Article en En | MEDLINE | ID: mdl-32175508
ABSTRACT
High-pressure phase transitions of AlB2-type transition-metal diborides (TMB2; TM = Zr, Sc, Ti, Nb, and Y) were systematically investigated using first-principles calculations. Upon subjecting to pressure, these TMB2 compounds underwent universal phase transitions from an AlB2-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 AlB2-type parent phases under pressure. Stability studies indicate that the tP6-structured ZrB2, ScB2, and NbB2 are stable and may be observed under high pressure and the tP6-structured TiB2 phase may be recovered at ambient pressure.
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2020 Tipo del documento: Article
Texto completo
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: ACS Omega Año: 2020 Tipo del documento: Article