测试科学与仪器2017，Vol.8Issue(2)：162-167,6.DOI:10.3969/j.issn.1674-8042.2017.02.008
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
Study on structural stability, elastic and electronic properties for β-Ti under pressure based on first principles
摘要
Abstract
The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by performing first-principles calculations.With the increase of pressure, the structure of β-Ti becomes stabler, which is further confirmed by the calculation for density of state (DOS).The phase transition pressure of α→β is about 64.3 GPa, which is consistent 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 about30.01 GPa, which approaches the value of a human bone (30 GPa).In addition, the pressure dependence of bulk modulus 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 σ descends.β-Ti remains ductile by analysis of B/G under considered pressures.关键词
第一性原理/结构稳定性/弹性性能/电子结构/钛Key words
first-principles/structural stability/elastic property/electronic structure/Ti分类
通用工业技术引用本文复制引用
张永梅,张乐婷,赵宇宏..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[J].测试科学与仪器,2017,8(2):162-167,6.基金项目
International Cooperation Project of the Ministry of Science and Technology of China (No.2014DFA50320) （No.2014DFA50320）
National Natural Science Foundation of China (Nos.51674226, 51574207, 51574206, 51274175) （Nos.51674226, 51574207, 51574206, 51274175）
International Science and Technology Cooperation Project of Shanxi Province (No.2015081041) （No.2015081041）
Research Project Supported by Shanxi Scholarship Council of China (No.2016-Key 2) （No.2016-Key 2）
