Ab initio calculations on the effect of Mn substitution in the kappa-carbide Fe3AlC

作者：Noh Ji Young^*; Kim Hanchul

来源：Journal of the Korean Physical Society, 2013, 62(3): 481-485.

DOI：10.3938/jkps.62.481

• Density functional theory
• kappa carbide
• Substitution
• Alloy
• Density of states
• Magnetic moment

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.

• 出版日期2013-2