二元化合物Zn_4Sb_3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Zn_4Sb_3热电材料的原子间作用势,采用分子动力学方法模拟了Zn_4Sb_3单晶块体在OK时的拉伸力学性能.根据Zn_4Sb_3的晶体结构,构建了用于分子动力学的计算单胞,对Zn_4Sb_3单晶块体在[0 1 0]方向和[0 0 1]方向的拉伸力学性能进行了模拟.获得了Zn_4Sb_3单晶块体在OK时[0 1 0]方向的弹性模量和强度极限,分别为69.08GPa和13.48GPa;在[0 0 1]方向的弹性模量和强度极限分别为97.42GPa和20.00GPa.
Zn_4Sb_3 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 Zn_4Sb_3 material is very low which has restricted its applications. Based on interatomic potential, we studied the mechanical properties of bulk Zn_4Sb_3 single crystal at OK by molecular dynamics method. According to crystal structure of Zn_4Sb_3, we constructed the unit cell for molecular dynamics simulation and then we studied the mechanical behaviors of bulk Zn_4Sb_3 single crystal along [0 1 0]and [0 0 1]directions. Mechanical properties of bulk Zn_4Sb_3 single crystal at OK 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.
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