An Ab Initio study of thermodynamic and mechanical stability of Heusler-Based Fe2AlCo polymorphs

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F18%3A00493546" target="_blank" >RIV/68081723:_____/18:00493546 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/18:00104271

Result on the web

<a href="http://dx.doi.org/10.3390/ma11091543" target="_blank" >http://dx.doi.org/10.3390/ma11091543</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma11091543" target="_blank" >10.3390/ma11091543</a>

Result language

angličtina

Original language name

An Ab Initio study of thermodynamic and mechanical stability of Heusler-Based Fe2AlCo polymorphs

Original language description

We use quantum-mechanical calculations to test a hypothesis of Glover et al. (J. Mag. Mag. Mater. 15 (1980) 699) that Co atoms in the Fe2AlCo compound have on average 3 Fe and 3 Co atoms in their second nearest neighbor shell. We have simulated four structural configurations of Fe2AlCo including the full Heusler structure, inverse Heusler polymorph and two other phases matching this idea. The highest thermodynamic stability at T = 0 K is indeed predicted for one of the phases with the distribution of atoms according to Glover and et al. However, small energy differences among three of the studied polymorphs lead to a disordered CsCl-structure-like (B2-like) phase at elevated temperatures. The fourth variant, the full Heusler phase, is predicted to be mechanically unstable. The global magnetic states are predicted to be ferromagnetic but local magnetic moments of Fe and Co atoms sensitively depend on the composition of the first and second coordination shells.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

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Volume of the periodical

11

Issue of the periodical within the volume

9

Country of publishing house

CH - SWITZERLAND

Number of pages

12

Pages from-to

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UT code for WoS article

000446395200059

EID of the result in the Scopus database

2-s2.0-85052543530