| Autor: |
Feifei, Ling, Kun, Luo, Lingjuan, Hao, Yufei, Gao, Zhikang, Yuan, Qi, Gao, Yang, Zhang, Zhisheng, Zhao, Julong, He, Dongli, Yu |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
ACS Omega |
| ISSN: |
2470-1343 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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