B1结构过渡金属碳化物的普适相变
Universal phase transitions of B1 structured stoichiometric transition-metal carbides
摘要：
采用从头计算方法系统研究了B1结构过渡金属碳化物（TM=Ti，Zr，Hf，V，Nb，Ta）的高压相变.这些碳化物在压力作用下沿两条新的相变路线，即B1 \rightarrowdistorted TlI（TlI '）\rightarrowTlI和/或B1 \rightarrowdistorted TiB（TiB'）\rightarrowTiB，发生普遍的相变。这两条路线可能共存，因为在相应的压力下，新相之间的焓差很小。四个新的相的结果，从原子滑移的B1结构的母相在压力下。在完全释放压力后，以TiC为代表的TMCs，只有其新的T1 I '型相是机械和动力学稳定的，并且可以恢复。
英文摘要：
The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase transitions along two novel phase-transition routes, namely, B1\rightarrowdistorted TlI (TlI')\rightarrowTlI and/or B1\rightarrowdistorted TiB (TiB')\rightarrowTiB, when subjected to pressures. The two routes can coexist possibly because of the tiny enthalpy differences between the new phases under corresponding pressures. Four new phases result from atomic slips of the B1-structured parent phases under pressure. After completely releasing the pressure, taking TiC as a representative of TMCs, only its new TlI'-type phase is mechanically and dynamically stable, and may be recovered.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
