Alloying effect on the mechanical properties of Laves phase NbCr2: A first-principles study

作者：Liu, Bowen; Li, Guifa; Xiao, Xuan; Lu, Shiqiang^*; Peng, Ping

来源：Computational Materials Science, 2023, 218: 111949.

DOI：10.1016/j.commatsci.2022.111949

• Multi-element alloying
• Mechanical properties
• Electronic structure
• First-principles
• NbCr2 Laves phase

The effect of doping elements X (Al, Si, Ti, V, Mn, Ni, Y, Zr, Mo, Hf, Ta and W) on the mechanical properties of Laves phase NbCr2 was investigated using the first-principles calculation method. The results showed that after alloying designated ternary compounds, the tensile properties improved by about 20 %, shear properties by about 23 % and hardness values by about 20 % when Si (Hf) atoms replaced Cr (Nb) atoms, at which point the system achieved the best toughness, plasticity and hardness. The larger the diameter of the doped atoms, or, the higher the number of outer electrons to be, the more pronounced the anisotropy of NbCr2 tends to be. Furthermore, the enhanced metallic bonding and weakened covalent bonding are the main reasons for the enhanced toughness, plasticity and hardness. Thus our finding opens an important avenue to systematically understand the mechanism in alloying effect on the mechanical properties of laves phase NbCr2.

• 单位
  南昌航空大学