Study on structural stability,elastic and electronic properties for β-Ti under pressure based on first principles  

高压下β-Ti的结构稳定性、弹性和电子性能的第一性原理研究（英文）

作　　者：张永梅[1,2] 张乐婷[1] 赵宇宏[1] 

机构地区：[1]中北大学材料科学与工程学院,山西太原030051 [2]中北大学理学院,山西太原030051

出　　处：《Journal of Measurement Science and Instrumentation》2017年第2期162-167,共6页测试科学与仪器（英文版）

基　　金：International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320);National Natural Science Foundation of China(Nos.51674226,51574207,51574206,51274175);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2)

摘　　要：The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti becomes stabler, which is further con-firmed by the calculation for density of state （DOS）. The phase transition pressure of is about 64. 3 GPa, which is consist-ent with other theoretical predictions （63. 7 GPa） and the experimental result （50 GPa）. The pressure dependence of elastic constants shows that the low-pressure limit for a mechanically stable β-Ti is about 50 GPa with low Young？s modulus value of about 30. 01 GPa, which approaches the value of a human bone （30 GPa）. In addition, the pressure dependence of bulk modu-lus B, shear modulus G, Young’s modulus E,Poisson’s ratio σ,aggregate sound velocities,and ductility/brittleness under different pressures were also discussed. B, G and E ascend monotonously with increasing pressure, while a descends. β-Ti re-mains ductile by analysis of B/G under considered pressures.

关 键 词：FIRST-PRINCIPLES structural stability elastic property electronic structure TI 

分 类 号：O521[理学—高压高温物理]