Surface Stability of NiTi Alloy: A Density-Functional Theory Study

Abstract:

The low-index (001), (111) and (110) surfaces of austenitic NiTi were investigated by the use of first principles calculations. The calculated results showed that the non-polar NiTi (110) surface was the most stable under most of the Ti chemical potential. The polar Ni terminated NiTi (001) surface was the most stable under Ni-rich conditions. The Ni-terminated surfaces were more stable than their corresponding Ti-terminated surfaces in the entire range of Ti chemical potential. The surface interlayer relaxations of the Ni-terminated surfaces were much larger than those of the corresponding Ti-terminated surfaces. The Ti atoms in the surface layer of the non-polar NiTi (110) surface were more outward than Ni atoms.

• Periodical: Materials Science Forum (Volume 850)
• Pages: 259-265
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.850.259
• Online since: March 2016
• Authors: Yong Cheng Li, Fu He Wang, Jia Xiang Shang
• Keywords: Cleave Energy, DFT, NiTi Surface, Surface Energy

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