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An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases
We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed employing density-functional theory (DFT) as imple...
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| Published in: | Materials (Basel) |
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| Main Authors: | , , , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
MDPI
2019
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6539047/ https://ncbi.nlm.nih.gov/pubmed/31052537 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma12091430 |
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