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.
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