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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 first principle method based on density functional theory was used to study the effect of pressure on the structure, stability and mechanical properties of Ni-Sn binary compounds. The results show that the calculated values of the lattice constants of the compounds are in good agreement with the experimental values when no pressure is applied. Within the range of 0-50GPa, the relative volume V / V0 decreases and decreases with increasing pressure. The enthalpy of formation is negative , And the formation enthalpy decreased with the increase of pressure, indicating that increasing the pressure can improve the alloying ability of the compound. In addition, it is also found that the increase of pressure can increase the hardness of the compound. In addition, all the Ni-Sn binary compounds are ductile and plastic. The influence of pressure on the mechanical properties of the compounds is explained from the atomic point of view, The comprehensive mechanical properties.