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

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

doi:10.1134/S0031918X22070195

Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr₄_{– x}Fe_x)_0.5SiC: Theoretical Calculation

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

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Abstract: MAX phases are a family of ternary layered compounds with formal stoichiometry M₂AX 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 (Cr_4 – xFe_x)_0.5SiC, 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.

Original language	English
Pages (from-to)	640-644
Number of pages	5
Journal	Physics of Metals and Metallography
Volume	123
Issue number	7
DOIs	https://doi.org/10.1134/S0031918X22070195
State	Published - Jul 2022

Keywords

MAX phases
substitution effect
theory of density functional

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10.1134/S0031918X22070195

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Tomilin, F. N., Shubin, A. A., Kozak, V. V., Ivanova, D. A., Fedorova, N. A., Ol’shevskaya, Y. S., Kovaleva, A. V., Avramov, P. V., & Ovchinnikov, S. G. (2022). Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr₄_{– x}Fe_x)_0.5SiC: Theoretical Calculation. Physics of Metals and Metallography, 123(7), 640-644. https://doi.org/10.1134/S0031918X22070195

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title = "Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4– xFe x)0.5SiC: Theoretical Calculation",

abstract = "Abstract: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX 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)0.5SiC, 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.",

keywords = "MAX phases, substitution effect, theory of density functional",

author = "Tomilin, \{F. N.\} and Shubin, \{A. A.\} and Kozak, \{V. V.\} and Ivanova, \{D. A.\} and Fedorova, \{N. A.\} and Ol{\textquoteright}shevskaya, \{Yu S\} and Kovaleva, \{A. V.\} and Avramov, \{P. V.\} and Ovchinnikov, \{S. G.\}",

note = "Publisher Copyright: {\textcopyright} 2022, Pleiades Publishing, Ltd.",

year = "2022",

month = jul,

doi = "10.1134/S0031918X22070195",

language = "English",

volume = "123",

pages = "640--644",

journal = "Physics of Metals and Metallography",

issn = "0031-918X",

publisher = "Pleiades Publishing",

number = "7",

}

Tomilin, FN, Shubin, AA, Kozak, VV, Ivanova, DA, Fedorova, NA, Ol’shevskaya, YS, Kovaleva, AV, Avramov, PV & Ovchinnikov, SG 2022, 'Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr₄_{– x}Fe_x)_0.5SiC: Theoretical Calculation', Physics of Metals and Metallography, vol. 123, no. 7, pp. 640-644. https://doi.org/10.1134/S0031918X22070195

TY - JOUR

T1 - Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr4– xFe x)0.5SiC

T2 - Theoretical Calculation

AU - Tomilin, F. N.

AU - Shubin, A. A.

AU - Kozak, V. V.

AU - Ivanova, D. A.

AU - Fedorova, N. A.

AU - Ol’shevskaya, Yu S

AU - Kovaleva, A. V.

AU - Avramov, P. V.

AU - Ovchinnikov, S. G.

PY - 2022/7

Y1 - 2022/7

N2 - Abstract: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX 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)0.5SiC, 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.

AB - Abstract: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX 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)0.5SiC, 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.

KW - MAX phases

KW - substitution effect

KW - theory of density functional

UR - https://www.scopus.com/pages/publications/85138727241

U2 - 10.1134/S0031918X22070195

DO - 10.1134/S0031918X22070195

M3 - Article

AN - SCOPUS:85138727241

SN - 0031-918X

VL - 123

SP - 640

EP - 644

JO - Physics of Metals and Metallography

JF - Physics of Metals and Metallography

IS - 7

ER -

Effect of Substitution on Magnetic Moments of Iron and Chromium Atoms in MAX Phases of Type (Cr₄_{– x}Fe_x)_0.5SiC: Theoretical Calculation

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