压力下Ni-Sn化合物力学性能和电子结构的第一性原理  

First-principles Annlysis of Mechanical Properties and Electronic Structure of the Nickel-stannum Compounds under Pressure

作　　者：王娟[1] 侯华[1] 赵宇宏[1] 文志勤 韩培德[2] 

机构地区：[1]中北大学材料科学与工程学院 [2]太原理工大学材料科学与工程学院

出　　处：《特种铸造及有色合金》2017年第2期208-213,共6页Special Casting & Nonferrous Alloys

基　　金：国家科技部国际科技合作项目(2014DFA50320);国家自然科学基金资助项目(51674226;51574207;51574206;51274175);山西省国际科技合作项目(2015081041);山西省科技成果转化引导专项资助项目(201604D131029)

摘　　要：采用基于密度泛函理论的第一性原理方法,研究了压力对Ni-Sn二元化合物的结构、稳定性和力学性能的影响。结果发现,未施加压力时各化合物的晶格常数计算值与试验值相符合,0~50GPa范围内,随压力增大,相对体积V/V0不断减小且趋势减缓;形成焓均为负值,且随着压力的增大形成焓减小,说明增大压力可提高化合物的合金化能力。此外,还发现压力的提高可增大化合物的硬度,另外,所有Ni-Sn二元化合物均为延性和塑性的;从原子角度解释了压力对化合物力学性能的影响,说明增大压力可提高化合物的综合力学性能。The effects of high pressure on mechanical properties and electronic structures as well as its stability of Ni-Sn binary compounds（Ni3Sn4、Ni3Sn2、Ni3Sn）were analyzed by first principle calculation based on density functional theory method.The results reveal that the calculated lattice parameters of various compounds at zero pressure are agreement well with the available experimental values and previous theoretical data.The values of relative V/V0 are decreased to be slight with increasing in pressure.The formation enthalpy is negative,and it is decreased with pressure increase.Thus high pressure can improve the ability of alloying.In addition,pressure can improve the hardness of six compounds.Besides,all the considered compounds exhibit ductile and plasticity.The results indicate that the increase of pressure can improve the comprehensive mechanical properties of the compounds.

关 键 词：第一性原理 Ni-Sn化合物 力学性能 电子结构 

分 类 号：TG146.15[一般工业技术—材料科学与工程]