Structure of V{sub 2}AlC studied by theory and experiment

Journal Article · Sun Jan 01 00:00:00 EST 2006 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.2150601· OSTI ID:20787783

Schneider, Jochen M; Mertens, Raphael; Music, Denis ^[1]

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1. Materials Chemistry, RWTH Aachen, Kopernikusstr. 16, D-52074 Aachen (Germany)

We have studied V{sub 2}AlC (space group P6{sub 3}/mmc, prototype Cr{sub 2}AlC) by ab initio calculations. The density of states (DOS) of V{sub 2}AlC for antiferromagnetic, ferromagnetic, and paramagnetic configurations have been discussed. According to the analysis of DOS and cohesive energy, no significant stability differences between spin-polarized and non-spin-polarized configurations were found. Based on the partial DOS analysis, V{sub 2}AlC can be classified as a strongly coupled nanolaminate according to our previous work [Z. Sun, D. Music, R. Ahuja, S. Li, and J. M. Schneider, Phys. Rev. B 70, 092102 (2004)]. Furthermore, this phase has been synthesized in the form of thin films by magnetron sputtering. The equilibrium volume, determined by x-ray diffraction, is in good agreement with the theoretical data, implying that ab initio calculations provide an accurate description of V{sub 2}AlC.

• OSTI ID: 20787783
• Journal Information: Journal of Applied Physics, Vol. 99, Issue 1; Other Information: DOI: 10.1063/1.2150601; (c) 2006 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ALUMINIUM CARBIDES
ANTIFERROMAGNETIC MATERIALS
ANTIFERROMAGNETISM
BINDING ENERGY
COMPOSITE MATERIALS
DEPOSITION
FERROMAGNETIC MATERIALS
HCP LATTICES
MAGNETRONS
NANOSTRUCTURES
PARAMAGNETISM
SPACE GROUPS
SPIN ORIENTATION
SPUTTERING
THEORETICAL DATA
THIN FILMS
VANADIUM CARBIDES
X-RAY DIFFRACTION