%0 Journal Article
%T ZrRh晶体结构、弹性性质和电子结构的第一性原理研究<br>First principles study of crystal structural, elastic and electronic properties of ZrRh
%A 陈佰树
%A 李迦勒
%A 宋佳齐
%A 李源作
%J 原子与分子物理学报
%D 2018
%X 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、 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>FeB> >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Rh 4d 态与Zr 4d 态杂化作用是ZrIr结构稳定的主要原因。<br>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, and ZrIr phases arein good agreement with the available experimental results. The calculated cohesive energies and density of states predict phase stability trend to be ZrIr > FeB > > B2. The enthalpies of formation of ZrIr structure is the smallest with respect to the other structures, which suggests that ZrIr structure is formed the most easily. The stress-strain method were 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.
%K 弹性性质 第一性原理计算 电子性质 态密度&lt
%K br&gt
%K elastic properties first principles calculations electronic properties density of states
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17022&flag=1