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Title: Effect of Cu Content on Atomic Positions of Ti50Ni50−xCux Shape Memory Alloys Based on Density Functional Theory Calculations
Authors: Gou, Liangliang
Liu, Yong
Ng, Teng Yong
Keywords: DFT
TiNiCu alloys
Shape memory alloy
Atomic displacement
Issue Date: 2015
Source: Gou, L., Liu, Y., & Ng, T. Y. (2015). Effect of Cu Content on Atomic Positions of Ti50Ni50−xCux Shape Memory Alloys Based on Density Functional Theory Calculations. Metals, 5(4), 2222-2235.
Series/Report no.: Metals
Abstract: 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.
ISSN: 2075-4701
DOI: 10.3390/met5042222
Schools: School of Mechanical and Aerospace Engineering 
Rights: © 2015 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MAE Journal Articles

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