Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4- xFex)0.5SiC: Theoretical Calculation

Tomilin, F. N.; Shubin, A. A.; Kozak, V. V.; Ivanova, D. A.; Fedorova, N. A.; Ol'shevskaya, Yu. S.; Kovaleva, A., V; Avramov, P., V; Ovchinnikov, S. G.

doi:10.1134/S0031918X22070195

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Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4- xFex)0.5SiC: Theoretical Calculation

Tomilin, F. N.;
Shubin, A. A.;
Kozak, V. V.;
Ivanova, D. A.;
Fedorova, N. A.;
외 4명

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3

초록

MAX phases are a family of ternary layered compounds with formal stoichiometry M(2)AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr4 - xFex)(0.5)SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.

키워드

theory of density functional; MAX phases; substitution effect; STABILITY; CERAMICS; CR; TI

제목: Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4- xFex)0.5SiC: Theoretical Calculation

저자: Tomilin, F. N.; Shubin, A. A.; Kozak, V. V.; Ivanova, D. A.; Fedorova, N. A.; Ol'shevskaya, Yu. S.; Kovaleva, A., V; Avramov, P., V; Ovchinnikov, S. G.

DOI: 10.1134/S0031918X22070195

발행일: 2022-07

유형: Article

저널명: Physics of Metals and Metallography

권: 123

호: 7

페이지: 640 ~ 644

언어: ENG

출판사: PLEIADES PUBLISHING LTD

발행국가: 미국

분량: 5 페이지

ISSN: E 1555-6190
P 0031-918X