First-Principles Investigation on Phase Stability, Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy

The all-d-metal Ni-Mn-Ti Heusler alloy has giant elastocaloric effect and excellent mechanical properties, which is different from the conventional Ni-Mn-based alloys. In this work, preferred site occupation, phase stability, martensitic transformation, magnetic electronic structure of B-doped Ni2Mn1.5Ti0.5 alloys are systematically investigated by first-principles calculations. results show that B atoms preferentially occupy octahedral interstitial. doped tend to exist in (Ni2Mn1.5Ti0.5)1-xBx (x = 0.03, 0.06, 0.09) form aggregation distribution, transformation temperature decreases with increase content. For interstitial doping, toughness plasticity decrease, but strength rigidity greatly enhanced. This because a small part d-d hybridization ternary replaced p-d Ni-Mn-Ti-B alloy.