摘要
基于从头算的密度泛函理论及其微扰理论,利用广义梯度近似(GGA-PBE-1996)和赝势法,优化计算BCC-δ相铁的能量与晶格结构的关系,并得到了铁的熔化温度Tm与压强P的关系。研究结果表明:在0-6 Gpa下,计算BCC-δ相铁的熔化温度应考虑体积功的影响。
Based on ABinitio density functional theory and perturbation theory,the relationship between energy and lattice structure of BCC-δ phase iron was optimized by using the generalized gradient approximation(GGA-PBE-1996)and pseudopotential method,and the relationship between melting temperature Tm and pressure P of iron was obtained.The results show that the volume work should be taken into account in calculating the melting temperature of BCC δ phase iron at 0-6 Gpa.
作者
陈春彩
CHEN Chun-cai(School of Civil Engineering,Minnan University of Science and Technology,Shishi Fujian,362700)
出处
《山西大同大学学报（自然科学版）》
2021年第4期11-13,共3页
Journal of Shanxi Datong University(Natural Science Edition)
基金
福建省中青年教师教育科研项目[JAT200738]。
关键词
δ相铁
熔化温度
体积功
δphase iron
melting temperature
volume work
