Density Functional Theory Calculations on kappa-carbides, (Fe,Mn)(3)AlC
- Authors
- Noh, Ji-Young; Kim, Hanchul
- Issue Date
- Feb-2011
- Publisher
- KOREAN PHYSICAL SOC
- Keywords
- Density functional theory; kappa carbide; Stability; Electronic density of states; Magnetization; Elastic constant
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.58, no.2, pp 285 - 290
- Pages
- 6
- Journal Title
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- Volume
- 58
- Number
- 2
- Start Page
- 285
- End Page
- 290
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/12690
- DOI
- 10.3938/jkps.58.285
- ISSN
- 0374-4884
1976-8524
- Abstract
- We present density functional theory calculations on the structural, energetic, electronic, magnetic, and elastic properties of kappa-carbides, (Fe,Mn)(3)AlC and their parent structure Fe3Al-L1(2). All the crystals have ferromagnetic ground state, and Fe3AlC is energetically most favored. The inclusion of C enhances the energetic stability, reduces the magnetization, and makes the crystal rigid. The Mn substitution has opposite effects for the energetics and magnetism, but corroborates that C addition hardens the crystals. The kappa-carbides show an almost rigid band shift, and the electronic structure around the Fermi level is necessary to understand the property changes upon Mn substitution. We speculate that the configurational entropy may play an important role in stabilizing kappa-carbides with finite Mn content.
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