Universal Phase Transitions of B1-Structured Stoichiometric Transition Metal Carbides

摘要：

　　The high-pressure phase transitions of Bl-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 → distorted TlI (TlI′) → TlI and/or B1 → distorted TiB (TiB′) → TiB,when subjected to pressure.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 Bl-structured parent phases under pressure.After completely releasing the pressure,taking TiC as representative of TMCs,only its new TlI′-type phase is mechanically and dynamically stable,and may be recovered.

作者: Zhisheng Zhao Xiang-Feng Zhou Li-Min Wang Bo Xu Julong He Zhongyuan Liu Hui-Tian Wang Yongjun Tian

作者单位: State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Ministry of Education, Nanka

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 688-694

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）