Ab initio calculations on the effect of Mn substitution in the kappa-carbide Fe3AlC
- Authors
- Noh, Ji-Young; Kim, Hanchul
- Issue Date
- Feb-2013
- Publisher
- KOREAN PHYSICAL SOC
- Keywords
- Density functional theory; kappa carbide; Substitution; Alloy; Density of states; Magnetic moment
- Citation
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.62, no.3, pp 481 - 485
- Pages
- 5
- Journal Title
- JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- Volume
- 62
- Number
- 3
- Start Page
- 481
- End Page
- 485
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/6495
- DOI
- 10.3938/jkps.62.481
- ISSN
- 0374-4884
1976-8524
- Abstract
- We have performed spin-polarized density functional theory calculations on kappa-carbides, (Fe, Mn)(3)AlC, to investigate both the effect of different exchange-correlation functionals and the effect of Mn substitution. Differently from our previous calculations using the Perdew-Wang functional, Fe2MnAlC is found to be the most stable crystal among crystalline kappa-carbides by using the Perdew, Burke, and Ernzerhof functional. Supercell calculations to simulate low Mn concentration show that substitutional Mn atoms hardly interact with each other and suggest that a random alloy model can be applied. The stabilization of Fe2MnAlC and its enhanced magnetization are attributed to the formation of a -Mn-C- linear chain structure.
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