The phase stability, martensitic transformation, and magnetic and mechanical properties of (Ni2- xCo xMn1.5Ti0.5)1- yB y (0 ≤ x ≤ 0.625; y = 0.03 and 0.06) alloys are systematically studied through the first-principles calculations method. The Co and B atoms are inclined to be aggregated distribution in the Ni2Mn1.5Ti0.5 alloy, and the phase stability of the austenite and non-modulated (NM) martensite decreases by co-doping. The ferromagnetic activation effect in the austenite occurs when x = 0.03 and y = 0.625. The magnetism of the austenite changes from an antiferromagnetic to a ferromagnetic state, which is ascribed to the elongation of the nearest neighboring distance of Mn–Mn, the nearest Mn–Mn distance increases from 2.50–2.79 to 2.90–2.94 Å, while the NM martensite always shows antiferromagnetism. Additionally, the doped B accelerates the change from antiferromagnetic to ferromagnetic for the austenite, but B-doping decreases the stability of the whole alloy system. The Co and B co-doping increases the stiffness of the NiMnTi alloy but decreases toughness and plasticity. However, the toughness and plasticity of the NiCoMnTiB alloy are better than those of the NiMnTiB alloy, indicating that the Co doping increases the d-orbital hybridization in the NiMnTiB alloy. The above results are expected to support the performance design of the NiMnTi-based alloy.
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.
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