Effect of Fe and Co on the electronic structure of (110) martensite twin boundary in Ni2MnGa alloy

Abstract

Effect of iron and cobalt on the electronic structure of (110) martensite twin boundary in Ni2MnGa alloy have been investigated by using density functional theory (DFT), including twin boundary energy, segregation energy, magnetic moment, bond order and electronic density of states. The calculation results demonstrated that cobalt has a stronger doping effect on the twin interface than iron, and has less influence on the magnetic property of the twin boundary than the latter.