Phase Stability, Elastic and Electronic Properties of Ni3Ti Intermetallic Doped with Mn and Fe: First‐Principles Calculations

Herein, the phase stability, elastic and electronic properties of the (Ni, Mn, Fe) 3 Ti precipitation in Fe‐doped Ni–Mn–Ti alloy are systematically investigated by the first‐principles calculations. The results show that the doped Mn and Fe prefer to occupy the Ni site of the Ni 3 Ti phase, and they reduce the stability of the pure Ni 3 Ti. In addition, the elastic constants C ij of Ni 3− x − y Mn x Fe y Ti ( x = 0, 0.25; y = 0, 0.25) are calculated and the bulk modulus, shear modulus, Young's modulus, and Pugh's ratio are deduced from C ij . The doped Mn and Fe reduce the mechanical properties of the pure Ni 3 Ti phase; however, the shear modulus and Young's modulus of the Ni 3− x − y Mn x Fe y Ti ( x = 0, 0.25; y = 0, 0.25) second phases are still much stronger than those of the matrix phase Ni 2 MnTi. Further analysis of the magnetic properties and electronic structures shows that the doped Fe and Mn increase the magnetic moment of the Ni 3 Ti phase.