A quantum-mechanical study of antiphase boundaries inFe2CoAl

FRIÁK, Martin, Josef GRACIAS, Jana PAVLŮ and Mojmír ŠOB. A quantum-mechanical study of antiphase boundaries inFe2CoAl. In Tenth International Conference on Materials Structure & Micromechanics of Fracture (MSMF10). 2022. ISBN 978-80-214-6089-8.

Basic information

• Original name: A quantum-mechanical study of antiphase boundaries inFe2CoAl
• Authors: FRIÁK, Martin (203 Czech Republic), Josef GRACIAS (203 Czech Republic, belonging to the institution), Jana PAVLŮ (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Tenth International Conference on Materials Structure & Micromechanics of Fracture (MSMF10), 2022.

Other information

• Original language: English
• Type of outcome: Conference abstract
• Field of Study: 10403 Physical chemistry
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• RIV identification code: RIV/00216224:14310/22:00128849
• Organization unit: Faculty of Science
• ISBN: 978-80-214-6089-8
• Keywords in English: quantum-mechanical study; antiphase boundaries; Fe2CoAl

Abstract

We investigate thermodynamic, structural, elastic and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered B2-type lattice with and without antiphase boundaries exhibiting (001) crystallographic orientation by means of the quantum-mechanical approaches applied in the density functional theory.

Links

• LM2015085, research and development project: Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

• LM2018140, research and development project: Name: e-Infrastruktura CZ (Acronym: e-INFRA CZ)

Investor: Ministry of Education, Youth and Sports of the CR

• 90140, large research infrastructures: Name: e-INFRA CZ