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  3. The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M(2)AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases : научное издание

The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M(2)AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases : научное издание

Описание

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 calculatПоказать полностьюion 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.

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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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