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

Abstract

Herein, the phase stability, elastic and electronic properties of the (Ni, Mn, Fe)3Ti 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 Ni3Ti phase, and they reduce the stability of the pure Ni3Ti. In addition, the elastic constants C ij of Ni3−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 Ni3Ti phase; however, the shear modulus and Young's modulus of the Ni3−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 Ni2MnTi. Further analysis of the magnetic properties and electronic structures shows that the doped Fe and Mn increase the magnetic moment of the Ni3Ti phase.