Тип публикации: статья из журнала
Год издания: 2021
Идентификатор DOI: 10.1039/d1cp03427h
Аннотация: The magnetic properties of M(2)AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases were studied within DFT-GGA. The magnetic electronic ground state is determined. The investigation of the phase stability of M(2)AX phases is performed by comparing the total energy of MAX phases to that of the set of competitive phases for calculation of the phase formation enthalpy. As the result of such an approach, we have found one stable compound (Mn2GaC), and seven metastable ones. It is shown that several metastable MAX phases (Mn2AlC, Fe2GaC, Mn2GeC, and Mn2GeN) become stable at a small applied pressure (1.5-7 GPa). The mechanical, electronic and elastic properties of metastable MAX phases are studied.
Издание
Журнал: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Выпуск журнала: Vol. 23, Is. 46
Номера страниц: 26376-26384
ISSN журнала: 14639076
Место издания: CAMBRIDGE
Издатель: ROYAL SOC CHEMISTRY
Персоны
- Zhandun Vyacheslav S. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia)
- Zamkova Natalia G. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
- Draganyuk Oksana N. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia)
- Shinkorenko Aleksey S. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia)
- Wiedwald Ulf (Univ Duisburg Essen, Fac Phys, D-47057 Duisburg, Germany)
- Ovchinnikov Sergey G. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
- Farle Michael (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Univ Duisburg Essen, Fac Phys, D-47057 Duisburg, Germany)
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