(1. 东南大学 材料科学与工程学院，南京 211189；
2. 东南大学 江苏省先进金属材料高技术研究重点实验室，南京 211189；
3. 南京大学 化学化工学院，南京 210093)
摘 要: 采用基于密度泛函理论(DFT)的投影缀加波方法研究单斜晶体FeZn13、CoZn13和MnZn13的弹性性质和电子结构。利用应力-应变法结合广义梯度近似(GGA)和局域密度近似(LDA)计算3种单斜晶体的13个独立弹性常数；采用Voigt-Reuss-Hill模型计算得到多晶体的体积模量、切变模量和弹性模量。结果表明：采用GGA所得晶格参数与实验值吻合；基于GGA计算出FeZn13、CoZn13和MnZn13的弹性常数，并求得相应的体积模量、切变模量和弹性模量；计算所得FeZn13的弹性模量为103.7 GPa，与实验值基本吻合；同时，FeZn13与Zn两相之间弹性模量具有良好匹配性；FeZn13、CoZn13和MnZn13三者具有相近的弹性常数、弹性模量和相似的电子结构，且三者均满足单斜晶体的稳定性判据。
关键字: FeZn13；CoZn13；MnZn13；单斜晶体；第一性原理；弹性性能；电子结构
（1. School of Materials Science and Engineering, Southeast University, Nanjing 211189, China;
2. Jiangsu Key Laboratory of Advanced Metallic Materials, Southeast University, Nanjing 211189, China;
3. School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China）
Abstract:The elastic properties and electronic structures of FeZn13, CoZn13 and MnZn13 were studied by using first-principle based on the density functional theory (DFT). Stress-strain approach with the generalized gradient approximation (GGA) and local density approximation (LDA) was used to calculate the 13 independent elastic constants. The bulk modulus, shear modulus and elastic modulus were assessed through the Voigt-Reuss-Hill approximations. The results show that lattice constants calculated by GGA fit for the experimental values. The elastic constants of FeZn13, CoZn13 and MnZn13 were calculated by GGA, and the bulk modulus, shear modulus and elastic modulus were assessed from results through the Voigt-Reuss-Hill approximations. The calculated elastic modulus of FeZn13 is 103.7 GPa, which is identical with the experimental values. The elastic properties of FeZn13 can match well with that of Zn. The elastic constants, elasticity moduli and electronic structures of FeZn13, MnZn13 and CoZn13 are very close, and the elastic constants of them all satisfy stability conditions.
Key words: FeZn13; CoZn13; MnZn13; monoclinic crystal; first-principle; elastic property; electronic structure
