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An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe(2)AlCo Polymorphs
We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe [Formula: see text] AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of F...
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| Publicado no: | Materials (Basel) |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6164954/ https://ncbi.nlm.nih.gov/pubmed/30150535 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma11091543 |
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