DFT calculations of iron-carbides using the FPLAPW method

Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela

Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi

Article type: Research Article

Authors: José, Luiggi A. Ney

Affiliations: Grupo de Física de Metales. Dpto. de Física. Escuela de Ciencias. Núcleo de Sucre, Universidad de Oriente, Cumaná, Venezuela . E-mail: [email protected]

Abstract: Density functional theory calculations of the structural, energetic, electronic and magnetic properties of iron-carbides using the GGA approach are presented. Fe16C, η -Fe2C and Fe2C carbides with carbons occupying different octahedral site are studied. Software WIEN2K with PBE-96 exchange correlation functional was used. Bulk modulus by mean Birch-Murnaghan state equation was determined for each structure. Band structure, relief and contour maps of total and partial DOS was evaluated showing predominance of Fe 3d orbital for energies around the Fermi level. All the crystals have ferromagnetic ground state, and martensite and η -Fe2C are energetically most favored than other Fe2C carbides. The position change of octahedral C affects the energetic stability and the magnetization of Fe2C carbides.

Keywords: Density functional theory, iron carbide, stability, DOS, structural, electronic and magnetic properties

DOI: 10.3233/JCM-160666

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 109-118, 2017