RhZr2电子结构和弹性性质的第一性原理

First Principles Study of Electronic Structure and Elastic Properties of RhZr2

摘要:

通过基于密度泛函理论 (Density Functional Theory，DFT) 的第一性原理 (First Principles)，分别应用广义梯度近似 (GGA) 和局域密度近似 (LDA) 平面波超软赝势法，计算四方晶相RhZr2基态的电子结构和弹性系数矩阵。对四方晶相结构的 RhZr2进行几何优化，对其能带结构、总态密度和分态密度以及差分电荷密度进行研究，并计算RhZr2 晶体的原胞总能量与形成焓。计算得到RhZr2的弹性系数C11、C12、C13、C33、C44、C66分别为195.38、176.80、109.00、235.65、11.12、24.51 GPa，体积模量为156.92（±2.22）GPa，在 [100]、[010] 和 [001] 方向上的杨氏模量分别为34.77、34.77、171.80 GPa，切变模量Gxy、Gzx、Gzy分别为24.79、14.57、19.68 GPa。

Abstract:

According to the First Principle based on Density Functional Theory (DFT), dopting the plane wave pserdopotential method in which the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) were used respectively, the electronic structuresand the elastic constants of RhZr2 alloy with tetragonal system were calculated. The internal positions of atoms in the unit cell were optimized and the ground state properties such as band structure, density of state, charge densities difference, cohesive energies and the enthalpies of formation were calculated. The results show that the elastic constant C11, C12, C13, C33, C44 and C66 of tetragonal RhZr2 are 195.38, 176.80, 109.00, 235.65, 11.12 and 24.51 GPa, respectively, and the bulk modulus is 156.92(±2.22) GPa, the Young’s modulus is 34.77, 34.77 and 171.80 GPa for [100]、[010] and [001] directions, the shear modulus Gxy, Gzx, Gzy of RhZr2 is 24.79、14.57 and 19.68 GPa, respectively.