Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron
The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe–Mn alloys to pure Fe. On the theory side, most density functional theory (DFT) studies on...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-02-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/15/4/1276 |