Defect Stability and Electronic Configuration of Off-Stoichiometric Ni-X-In (X = Mn, Fe and Co) Alloys: A First-Principles Study
| Autor: | Shuai Wang, Tian Ye Song, Qi Rui Zu, Xiang Zhao, Luo Jin Liu, Xiao Shu Wang, Jing Bai, Kai Hong Wu |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Condensed matter physics Mechanical Engineering Ab initio Condensed Matter Physics Crystallographic defect Crystallography Magnetic shape-memory alloy Mechanics of Materials Diffusionless transformation Phase (matter) Vacancy defect General Materials Science Density functional theory Electron configuration |
| Zdroj: | Materials Science Forum. 873:8-12 |
| ISSN: | 1662-9752 |
| DOI: | 10.4028/www.scientific.net/msf.873.8 |
| Popis: | Ni-Mn-In is a novel type of magnetic shape memory alloy, its shape memory effect has been realized through magnetic field induced reverse martensitic transformation. A variety of point defects would be generated during composition adjustment process, such as antisite defect, vacancy and exchange. The first–principles calculations within the framework of the density functional theory using the Vienna ab initio software package (VASP) have been used in this paper to investigate the defect formation energy and electronic configuration of the off-stoichiometric Ni-X-In (X= Mn, Fe and Co) alloys. The In antisite on the X sublattice (InX) and the Ni antisite on the X sublattice (NiX) have the lowest formation energies in the investigated series. The formation energy of the Ni vacancy is the lowest, while that of the in vacancy is the highest. It is confirmed that the in constituent plays a dominant role for stabilizing the austenitic phase. |
| Databáze: | OpenAIRE |
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