原子与分子物理学报Issue(3)：452-455,4.DOI:10.3969/j.issn.1000-0364.2015.03.018
高压下钒的结构相变及熔化温度的第一性原理计算
First principle calculations for the structure phase transitions and melting temperatures of the vanadium under different high pressures
刘伟歧 1黄整 2杨海涛 3周廷龙1
作者信息
- 1. 西南交通大学希望学院，成都610400
- 2. 西南交通大学物理科学与技术学院，成都610031
- 3. 昭通学院物理与电子信息工程学院，昭通 657000
- 折叠
摘要
Abstract
Based on the density functional theory ( DFT) and density functional perturbation theory ( DFPT) of the first principle, the crystal structures of vanadium under different pressures are optionally calculated, in order to explain the structure phase transition.Then, using the relation between crystal structure and energy, the melt-ing temperatures of the metal vanadium are directly obtained under different high pressures.All calculated results are compared to the previous results.关键词
钒/密度泛函理论/高压/相变/熔化温度Key words
Vanadium/The density functional theory ( DFT)/High pressure/Phase transition/The melting temperature分类
数理科学引用本文复制引用
刘伟歧,黄整,杨海涛,周廷龙..高压下钒的结构相变及熔化温度的第一性原理计算[J].原子与分子物理学报,2015,(3):452-455,4.
