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Properties of Heusler-based Fe2AlCo phases from ab initio perspective

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Rok publikování 2019
Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Popis We deal with the ab initio calculations of properties of ternary compounds containing iron, aluminium and cobalt. By relaxation of lattice parameters and atomic positions, the equilibrium states of Fe3Al and Fe2AlCo were obtained together with equilibrium states and the heats of formations for four diferent simulated congurations of Fe2AlCo. In contrast to previously published results, it turns out that the conguration with the minimum of total energy has lower symmetry than the congurations corresponding to full Heusler or inverse Heusler structure, which confirms some new hypotheses found in literature. Special emphasis is placed on the study of the second nearest neighbour shell of cobalt in intermetallics with formula Fe2AlCo based on the hypothesis of Grover et al. (J. Mag. Mag. Mater. 15 (1980) 699) which tells that Co atoms in the Fe2AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbour shell. The calculations were performed within the density functional theory using the VASP code with projector-augmented plane wave (PAW) potentials and Perdew-Wang parametrization (PW 91) of the exchange-correlation energy.
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