Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Gueddouh, A.; Benghia, A.; Maabed, S.

doi:10.2478/msp-2019-0004

Artykuł - szczegóły

Tytuł artykułu

Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Autorzy

Gueddouh A. , Benghia A. , Maabed S.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.2478/msp-2019-0004

Warianty tytułu

Języki publikacji

Abstrakty

Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe_1−xMn_x B (x = 0, 0.25, 0.5, 0.75, 1) transition metal monoborides have been studied by first-principles calculations within the method of virtual crystal approximation (VCA) based on density-functional theory (DFT) through generalized gradient approximation (GGA). The average magnetic moment per cell increased with increasing of Mn content, which could be associated with the relationship between the composition and magnetic properties. The observed magnetic behavior of Fe_1−xMn_x B compounds can be explained by Stoner model. Lattice parameters and Debye temperature agree well with the experimental values. Furthermore, we have plotted three-dimensional (3D) surfaces and planar contours of the directional dependent Young and bulk moduli of the compounds on several crystallographic planes, to reveal their elastic anisotropy versus Mn content (x) in Fe (_1−x)Mn_xB.

Słowa kluczowe

monoborides DFT virtual crystal approximation VCA magnetic moment anisotropic elastic properties

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2019

Tom

Vol. 37, No. 1

Strony

71--82

Opis fizyczny

Bibliogr. 42 poz., rys., tab.

Twórcy

autor

Gueddouh A.

a.gueddouh@mail.lagh-univ.dz

Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat; BP37G, Laghouat 03000, Algeria
Department: Technical Sciences, University Amar Telidji of Laghouat, Algeria

autor

Benghia A.

Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat; BP37G, Laghouat 03000, Algeria

autor

Maabed S.

Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat; BP37G, Laghouat 03000, Algeria

Bibliografia

[1] MOHN P., PETTIFOR D., J. Phys. C, 21 (1988), 2829.
[2] MALOZEMOFF A., WILLIAMS A., MORUZZI V., Phys. Rev. B, 29 (1984), 1620.
[3] CHING W., XU Y.N., HARMON B., YE J., LEUNG T., Phys. Rev. B, 42 (1990), 4460.
[4] HAUSLEITNER C., HAFNER J., Phys. Rev. B, 47 (1993), 5689.
[5] ZHONG W., OVERNEY G., TOMA D., Phys. Rev. B, 47 (1993), 95.
[6] KERVAN S., J. Supercond. Nov. Magn., 24 (2011), 815.
[7] WANG C., WANG Z.C., MEI Y.X., LI Y.K., LI L., TANG Z.T., LIU Y., ZHANG P., ZHAI H.F., XU Z.A., J. Am. Chem. Soc., 138 (2016), 2170.
[8] HAFNER J., TEGZE M., BECKER C., Phys. Rev. B, 49 (1994), 285.
[9] TAYLOR J., DUFFY J., BEBB A., COOPER M., DUGDALE S., MCCARTHY J., TIMMS D., GREIG D., XU Y., Phys. Rev. B, 63 (2001), 220404.
[10] JING C., CAO S., ZHANG J., Phys. Rev. B, 68 (2003), 224407.
[11] GUEDDOUH A., BENTRIA B., LEFKAIER I., J. Magn. Magn. Mater., 406 (2016), 192.
[12] GUO Z.X., Multiscale materials modelling: Fundamentals and applications, Elsevier, 2007.
[13] WISNIEWSKI R., ROSTOCKI A., MAGIERA A., ZYCH W., J. Magn. Magn. Mater., 81 (1989), 121.
[14] SOUMURA T., TAKEDA K., WAKANO T., TERASAWA K., MAEDA T., J. Magn. Magn. Mater., 58 (1986), 202.
[15] ZHU H., NI C., ZHANG F., DU Y., XIAO J.Q., J. Appl. Phys., 97 (2005), 10M512.
[16] BRATKOVSKY A., RASHKEEV S., WENDIN G., Phys. Rev. B, 48 (1993), 6260.
[17] NORDHEIM L., Ann. Phys., 401 (1931), 607.
[18] SEGALL M., LINDAN P.J., PROBERT M.A., PICKARD C., HASNIP P., CLARK S., PAYNE M., J. Phys. Condens. Matter., 14 (2002), 2717.
[19] PERDEW J.P., BURKE K., ERNZERHOF M., Phys. Rev. Lett., 77 (1996), 3865.
[20] MONKHORST H.J., PACK J. D., Phys. Rev. B, 13 (1976), 5188.
[21] BROYDEN C.G., IMA J. Appl. Math., 6 (1970), 76.
[22] FLETCHER R., Comput. J., 13 (1970), 317.
[23] GOLDFARB D., Math. Comput., 24 (1970), 23.
[24] SHANNO D.F., Math. Comput., 24 (1970), 647.
[25] BJURSTRÖM T., Röntgenanalyse der Systeme EisenBor, Kobalt-Bor und Nickel-Bor, Almqvist & Wiksell, 1933.
[26] HANSON B., MAHNIG M., TOTH L.E., Z. Naturforsch., 26 (1971), 739.
[27] TURCHANIN M., AGRAVAL P., Powder Metall. Met. Ceram., 47 (2008), 26.
[28] HAVINGA E., DAMSMA H., HOKKELING P., J. Less. Common. Met., 27 (1972), 169.
[29] HILL R., Proc. Phys. Soc., 65 (1952), 349.
[30] JANAK J., Phys. Rev. B, 16 (1977), 255.
[31] LEE P.H., CHEN S.H., CHEN Y.A., CHEN K.L., WANG T.W., Baoj Phys., 2 (2016).
[32] LEE P., XIAO Z., CHEN K., CHEN Y., KAO S., CHIN T., Physica B, 404 (2009), 1989.
[33] LANDAU L., Sov. Phys. Jetp., 3 (1957), 920.
[34] LANDAU L., Sov. Phys. Jetp., 8 (1959), 70.
[35] GAO X., JIANG Y., ZHOU R., FENG J., J. Alloy. Compd., 587 (2014), 819.
[36] DUAN Y., SUN Y., PENG M., ZHOU S., J. Alloy. Compd., 595 (2014), 14.
[37] GUEDDOUH A., BENTRIA B., BOUROUROU Y., MAABED S., Mater. Sci.-Poland, 34 (2016), 503.
[38] SUN L., GAO Y., XIAO B., LI Y., WANG G., J. Alloy. Compd., 579 (2013), 457.
[39] MUSIC D., HOUBEN A., DRONSKOWSKI R., SCHNEIDER J.M., Phys. Rev. B, 75 (2007), 174102.
[40] NIU H., CHEN X.Q., REN W., ZHU Q., OGANOV A.R., LI D., LI Y., Phys. Chem. Chem. Phys., 16 (2014), 15866.
[41] LI L.H., WANG W.L., HU L., WEI B.B., Intermetallics, 46 (2014), 211.
[42] GUEDDOUH A., Phase Transitions, 90 (2017), 984

Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-fd00e202-6dbc-4cad-a3c9-bcb8da944819