井冈山大学学报（自然科学版）Issue(6)：77-80,4.DOI:10.3969/j.issn.1674-8085.2014.06.016
B2型TiSi合金点缺陷结构和力学性能的第一性原理研究
FIRST-PRINCIPLE STUDY ON THE POINT DEFECTIVE STRUCTURES AND MECHANICAL PROPERTY OF B2-TISI ALLOY
摘要
Abstract
Using a first-principle method base on density function theory, the lattice constant, formation energy, formation enthalpy and elastic properties are calculated for B2-TiSi alloy. The results show that Ti mono-vacancy (VTi) and Si anti-site (SiTi) defect are easier form in the alloy because of their smaller formation energy and formation enthalpy. Alloy defect structures have smaller bulk modulus and share modulus. Comparing to TiSi alloy, defect structures have a lower tenacity.关键词
第一性原理/TiSi合金/点缺陷Key words
first-principle/TiSi alloy/point defect分类
信息技术与安全科学引用本文复制引用
孙彩红,武敏,安博..B2型TiSi合金点缺陷结构和力学性能的第一性原理研究[J].井冈山大学学报（自然科学版）,2014,(6):77-80,4.基金项目
国家自然科学基金青年科学基金项目(11304230)；渭南师范学院大学生创新项目(13XK072) （11304230）
