四川师范大学学报（自然科学版）2011，Vol.34Issue(3)：360-364,5.DOI:10.3969/j.issn.1001-8395.2011.03.017
铁的相变和热力学性质的第一性原理计算
First-Principles Calculations for Phase Transition and Thermodynamic Properties of Iron
摘要
Abstract
The structure and physical properties of iron at high pressure and high temperature are very important in many applications in the engineering and technology.The authors studied the martensitic phase transition from bcc phase to a hcp phase in Fe based on density-function theory.Employing the plane-wave pseudopotentiorud method, and the thermodynamic properties of the bcc and hcp structures have been obtained through the quasi-harmonic Debye model.It is found that the zero-temperature transition pressure from bcc to hcp structure is 13 GPa, which is well consistent with the experimental data and other theoretical results.Moreover, the dependences of the relative volume V/Vo, the Debye temperature θ and the specific heat Cv on the temperature T and pressure p are also obtained successfully.The results show that the quasi-harmonic Debye model can be used to compute efficiently the thermodynamic properties of Fe below the temperature of 1 000 K, which is much less intensive in the computation than the calculation by the frozen-phonon method and ab initio molecular kinetics.关键词
相变/准谐德拜模型/热力学/第一性原理Key words
phase transition/ quasi-harmonic Debye model/ thermodynamics/ first-principles分类
数理科学引用本文复制引用
黄鳌,卢志鹏,杨阔..铁的相变和热力学性质的第一性原理计算[J].四川师范大学学报（自然科学版）,2011,34(3):360-364,5.基金项目
四川省教育厅自然科学重点基金(10ZC059)资助项目 （10ZC059）
