Ling Feifei, Luo Kun, Hao Lingjuan, Gao Yufei, Yuan Zhikang, Gao Qi, Zhang Yang, Zhao Zhisheng, He Julong, Yu Dongli
Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China.
Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, PR China.
ACS Omega. 2020 Feb 28;5(9):4620-4625. doi: 10.1021/acsomega.9b04260. eCollection 2020 Mar 10.
High-pressure phase transitions of AlB-type transition-metal diborides (TMB; TM = Zr, Sc, Ti, Nb, and Y) were systematically investigated using first-principles calculations. Upon subjecting to pressure, these TMB compounds underwent universal phase transitions from an AlB-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-type parent phases under pressure. Stability studies indicate that the tP6-structured ZrB, ScB, and NbB are stable and may be observed under high pressure and the tP6-structured TiB phase may be recovered at ambient pressure.
利用第一性原理计算系统地研究了AlB型过渡金属硼化物（TMB；TM = Zr、Sc、Ti、Nb和Y）的高压相变。在施加压力时，这些TMB化合物经历了从AlB型到新的高压相tP6结构的普遍相变。原子机制分析表明，tP6相是由AlB型母相在压力下的原子层折叠产生的。稳定性研究表明，具有tP6结构的ZrB、ScB和NbB是稳定的，可能在高压下被观察到，而具有tP6结构的TiB相可能在常压下恢复。
