Properties of Heusler-based Fe2AlCo phases from ab initio perspective

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F19%3A00108279" target="_blank" >RIV/00216224:14310/19:00108279 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
Properties of Heusler-based Fe2AlCo phases from ab initio perspective
Original language description
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.
Czech name
—
Czech description
—

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)