The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases. Issue 46 (18th November 2021)

• Record Type: Journal Article
• Authors: Zhandun, Vyacheslav S.; Zamkova, Natalia G.; Draganyuk, Oksana N.; Shinkorenko, Aleksey S.; Wiedwald, Ulf; Ovchinnikov, Sergey G.; Farle, Michael
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 46(2021)
• Page Start: 26376
• Page End: 26384
• Publication Date: 2021-11-18
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp03427h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Investigation of the thermodynamic stability revealed one stable and several metastable magnetic MAX phases that can be stabilized under pressure. Abstract : The magnetic properties of M2 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 M2 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 (Mn2 GaC), and seven metastable ones. It is shown that several metastable MAX phases (Mn2 AlC, Fe2 GaC, Mn2 GeC, and Mn2 GeN) become stable at a small applied pressure (1.5–7 GPa). The mechanical, electronic and elastic properties of metastable MAX phases are studied.