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The study of crystal structures in shape memory alloys is of fundamental importance for understanding the shape memory effect. In order to investigate the mechanism of how Cu content affects martensite crystal structures of TiNiCu alloys, the present research examines the atomic displacement of Ti50Ni50−xCux (x = 0, 5, 12.5, 15, 18.75, 20, 25) shape memory alloys using density functional theory (DFT). By the introduction of Cu atoms into TiNi martensite crystal to replace Ni, the displacements of Ti and Ni/Cu atoms along the x-axis are obvious, but they are minimal along the y- and  z-axes. It is found that along the x-axis, the two Ti atoms in the unit cell move in opposite directions, and the same occurred with the two Ni/Cu atoms. With increasing Cu content, the distance between the two Ni/Cu atoms increases while the Ti atoms draw closer along the x-axis, leading to a rotation of the (100) plane, which is responsible for the decrease in the monoclinic angle. It is also found that the displacements of both Ti atoms and Ni/Cu atoms along the x-axis are progressive, which results in a gradual change of monoclinic angle and a transition to B19 martensite crystal structure

Effect of Cu Content on Atomic Positions of Ti50Ni50‒xCux Shape Memory Alloys Based on Density Functional Theory Calculations