摘要
基于密度泛函理论,运用第一原理赝势平面波方法,计算了六方晶系和正交晶系Fe2P的弹性常数,对两种结构Fe2P的形成焓、电子态密度、晶格参数、体弹性模量、剪切模量和泊松比等进行了预测,除体弹性模量外,计算结果与已有的实验和其他计算结果相符。结果表明:六方晶系的Fe2P比正交晶系的Fe2P稳定,两种结构的Fe2P化合物均表现为延性,正交晶系Fe2P的延性比六方晶系的Fe2P的延性要好。
The elastic constants of Fe2P with hexagonal and orthorhombic structures were calculated by using the first principle pseudo-potential plane wave method based on the density-functional theory. The formation enthalpy, electronic density of state and bulk elastic modulus, lattice parameters of hexagonal and orthorhombic Fe2P were also calculated. All of the results are in good agreement with the reported experimental data and theoretical results in the literature except the bulk elastic modulus of Fe2P. The results indicate that both of hexagonal and orthorhombic Fe2P intermetallic compounds are ductile. The hexagonal structure is more stable than orthorhombic structure for Fe2P.
出处
《广西大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第4期565-570,共6页
Journal of Guangxi University（Natural Science Edition）
基金
广西自然科学基金(桂科青0832007)
广西大学有色金属及材料加工新技术教育部重点实验室开放基金(GXKFJ-03)
关键词
Fe2P化合物
第一原理
弹性常数
形成焓
Fe2P intermetallic compound
first-principle
elastic constants
formation enthalpy
