We apply the first-principles approach to study the structure, mechanical properties and Debye temperature of NiPt₂ with two cubic structures(Pa-3 and Fd-3m). The results show that the Fd-3m structure is more thermodynamically stable than Pa-3 structure. The calculated lattice parameter of NiPt₂ with Fd-3m structure is a=5.820Å. The calculated bulk modulus and Young's modulus of Fd-3m structure are 162.4GPa and 134.8GPa, which are larger than Pa-3 structure. The high elastic modulus is attributed to the formation of Pt tetrahedron structure. In addition, the calculated Debye temperature of Fd-3m structure is 239.9K, which is larger than Pa-3 structure(107.6K).

我们采用第一原理方法研究了具有两个立方结构（Pa-3和Fd-3m）的NiPt ₂的结构，力学性能和德拜温度。结果表明，Fd-3m结构比Pa-3结构具有更强的热力学稳定性。具有Fd-3m结构的NiPt ₂的计算晶格参数为a =5.820Å。Fd-3m结构的体积模量和杨氏模量分别为162.4GPa和134.8GPa，大于Pa-3结构体。高弹性模量归因于Pt四面体结构的形成。另外，计算得出的Fd-3m结构的德拜温度为239.9K，比Pa-3结构的107.6K大。