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

Autor:	Ji-Young Noh, Hanchul Kim
Rok vydání:	2013
Předmět:	Crystal Crystallography Magnetization Materials science Magnetic moment Condensed matter physics Ab initio quantum chemistry methods Density of states Supercell (crystal) General Physics and Astronomy Density functional theory Carbide
Zdroj:	Journal of the Korean Physical Society. 62:481-485
ISSN:	1976-8524 0374-4884
DOI:	10.3938/jkps.62.481
Popis:	We have performed spin-polarized density functional theory calculations on κ-carbides, (Fe, Mn)3AlC, 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 κ-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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1f0bec6cecb79f2492fb548403fcc953 https://doi.org/10.3938/jkps.62.481 Zobrazit plný text záznamu Full text from SpringerLink