First-Principles Study on the Crystal Structure and Martensitic Transformation of Ni₂MnZ (Z=Ti, V) Alloys

All-d-metal Heusler alloys have emerged as promising multifunctional materials. Based on first-principles methods, this paper investigates the crystal structure and martensitic transformation characteristics of Ni₂MnZ (Z=Ti, V) alloys. In the cubic phase, the FCC structure exhibits stability. When the c/a ratio ranges from 1.2 to 1.6, ΔEtot is negative and presents a local minimum, indicating the occurrence of martensitic transformation. It is concluded that the all-d-metal Heusler alloys Ni₂MnZ (Z=Ti, V) hold great potential in material design and applications. Further research can explore the influence of different alloy compositions on their microstructures to achieve broader application value.

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