Ab initio study of surface adsorption of oxygen on the niti low-index polycrystalline surface and the surface phase diagrams

In this paper, the oxidation and adsorption behaviors of the two polar low-index (0 0 1) and (1 1 1) surfaces of austenitic NiTi alloy are systematically investigated using first-principles calculations based on density functional theory. By integrating our previous investigation of the NiTi(1 1 0)...

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Autors principals:	Shan Zhang, Junjie Yu, Riming Hu, Jian Li, Fu-He Wang, Jia-Xiang Shang, YongCheng Li
Format:	Artigo
Idioma:	Inglês
Publicat:	IOP Publishing 2026-01-01
Col·lecció:	Materials Research Express
Matèries:	NiTi polycrystalline first-principles selective oxidation thermodynamic diagrams
Accés en línia:	https://doi.org/10.1088/2053-1591/ae8953
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