ZrRh晶体结构、弹性性质和电子结构的第一性原理研究  

First principles study of crystal structural,elastic and electronic properties of ZrRh

作　　者：陈佰树[1] 刘迦勒 宋佳齐 李源作[2] CHEN Bai-Shu;LIU Jia-Le;SONG Jia-Qi;LI Yuan-Zuo(College of Science,Heilongjiang Bayi Agricultural University,Daqing 163319,China;College of Science,Northeast Forestry University,Harbin 150040,China)

机构地区：[1]黑龙江八一农垦大学理学院,大庆163319 [2]东北林业大学理学院,哈尔滨150040

出　　处：《原子与分子物理学报》2018年第2期302-306,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11404055);黑龙江省大学生创新创业训练计划项目(201510223028);大庆市指导性科技计划项目(zd-2016-068)

摘　　要：运用基于密度泛函理论的第一性原理计算方法研究了ZrRh的晶体结构、弹性性质和电子结构性质.结果表明:计算的B2、B19'和ZrIr结构的平衡晶格常数与相应的实验参数符合很好.从形成焓和态密度的角度来看,ZrRh的相稳定顺序是ZrIr>Fe B>B19'>B2,ZrIr结构是最稳定的.ZrIr结构的形成焓最小,说明ZrIr结构最容易生成.利用应力-应变的方法计算了ZrRh的弹性常数,表明B2、FeB和ZrIr结构是力学稳定的.B/G和泊松比均表明ZrRh具有很好的延展性.对ZrRh的态密度研究发现,增强的Rh4d态与Zr4d态杂化作用是ZrIr结构稳定的主要原因.The crystal structural,elastic and electronic properties of ZrRh were investigated using the first principles calculations based on density functional theory.The results indicate that the calculated lattice constants of B2,B19′and ZrIr phases are in good agreement with the available experimental results.The calculated cohesive energies and densities of states predict phase stability trend to be ZrIr>FeB>B19′>B2.The enthalpy of formation of ZrIr structure is the smallest with respect to the other structures,which suggests that ZrIr structure is the most easily formed.The stress-strain method was used to calculate the elastic constants,showing that the B2、FeB and ZrIr structures are mechanically stable.The ZrRh is ductile material from B/G and Poisson’s ratio.From the density of states(DOS),the stronger hybridization between Rh-4d states and Zr-4d states is responsible for the phase stability of ZrIr structure.

关 键 词：弹性性质 第一性原理计算 电子性质 态密度 

分 类 号：TG146.2[一般工业技术—材料科学与工程]