Zn_4Sb_3力学性能的分子动力学模拟

Molecular Dynamics Study on Mechanical Properties of Zn_4Sb_3

二元化合物Zn4Sb3具有较高的热电性能,是最具前景的中温热电材料之一,但其强度较低的缺点限制了它的广泛应用。本文根据Zn4Sb3热电材料的原子间作用势,采用分子动力学方法模拟了Zn4Sb3单晶块体在0K时的拉伸力学性能。根据Zn4Sb3的晶体结构,构建了用于分子动力学的计算单胞,对Zn4Sb3单晶块体在[010]方向和[001]方向的拉伸力学性能进行了模拟。获得了Zn4Sb3单晶块体在0K时[010]方向的弹性模量和强度极限,分别为69.08GPa和13.48GPa;在[001]方向的弹性模量和强度极限分别为97.42GPa和20.00GPa。

Zn4Sb3 compound has generated considerable interest as a new thermoelectric material over the past few years because of its excellent thermoelectric properties.Unfortunately,the strength of Zn4Sb3 material is very low which has restricted its applications.Based on interatomic potential,we studied the mechanical properties of bulk Zn4Sb3 single crystal at 0K by molecular dynamics method.According to crystal structure of Zn4Sb3,we constructed the unit cell for molecular dynamics simulation and then we studied the mechanical behaviors of bulk Zn4Sb3 single crystal along [0 1 0] and [0 0 1] directions.Mechanical properties of bulk Zn4Sb3 single crystal at 0K were obtained.Along [0 1 0] direction,elastic modulus and ultimate strength are 69.08Gpa and 13.48Gpa,respectively.Along [0 0 1] direction,elastic modulus and ultimate strength are 97.42Gpa and 20.00Gpa,respectively.