Full-Heusler合金V2MnGa磁性和力学性能

Magnetic and mechanical properties of Heusler alloy V2MnGa

利用第一性原理计算方法,对Full-Heusler合金V 2MnGa整体结构进行了优化,并在最优的晶格常数的基础上计算磁矩,并绘制能带结构图,分析V 2MnGa的磁学性质,以及计算V 2MnGa的力学性能,通过计算合金的体积模量B,Voigte-Reusse-Hill平均剪切模量G、泊松比ν和杨氏模量Y,证明V 2MnGa化合物属于延展性合金。计算V 2MnGa各向异性因子A为2.01,说明该化合物不是弹性各向同性的。结果表明,V 2MnGa合金平衡态晶格常数为5.74(7),属于半金属材料,力学性能表明该合金具有较好的延展性。

Based on first principles calculation method,Full-Heusler alloy V 2MnGa overall structure has been optimized.On the basis of the lattice constant the magnetic moment,the energy band structure diagram,analysis of the magnetic properties of V 2MnGa,and calculating V 2MnGa mechanical properties have been made.The calculation of bulk modulus B,Voigte-Reusse-Hill the average shear modulus G,poisson s ratioνand young s modulus Y indicate that V 2MnGa compounds are malleable alloy.The anisotropic factor A of V 2MnGa is calculated to be 2.01,which indicate that the compound was not elastic isotropic.The results show that the lattice constant of the equilibrium state of V 2MnGa alloy is 5.74(7),which belongs to the semi-metallic material.The mechanical properties indicate that the alloy has good ductility.