Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

Gueddouh, A.; Bentria, B.; Bourourou, Y.; Maabed, S.

doi:10.1515/msp-2016-0078

Artykuł - szczegóły

Tytuł artykułu

Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

Autorzy

Gueddouh A. , Bentria B. , Bourourou Y. , Maabed S.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.1515/msp-2016-0078

Warianty tytułu

Języki publikacji

Abstrakty

Spin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds using the first-principles calculation with generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory. Elastic properties, including bulk, shear and Young’s moduli as well as Poisson ratio were obtained by Voigt-Reuss-Hill approximation. All studied Fe-B compounds were mechanically stable. The brittle and ductile properties were discussed using bulk to shear moduli ratio (B/G) of the studied structures in the pressure range of 0 GPa to 90 GPa in order to predict the critical pressure of phase transition from ferromagnetic (FM) to nonmagnetic (NM) state. Mechanical anisotropy in both cases was discussed by calculating different anisotropic indexes and factors. We have plotted three-dimensional (3D) surfaces and planar contours of the bulk and Young’s moduli of Fe_x B (x = 1, 2, 3) compounds for some crystallographic planes, (1 0 0), (0 1 0) and (0 0 1), to reveal their elastic anisotropy. On the basis of anisotropic elastic properties the easy and hard axes of magnetization for the three studied compounds were predicted.

Słowa kluczowe

DFT spin polarization elastic properties anisotropy easy and hard axes

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2016

Tom

Vol. 34, No. 3

Strony

503--516

Opis fizyczny

Bibliogr. 47 poz., rys., tab.

Twórcy

autor

Gueddouh A.

ghahmed2012@gmail.com

Laboratoire de Physique des Matériaux, Université Amar Telidji de Laghouat; BP37G, Laghouat 03000, Algeria
Département de Physique, Faculte des Sciences, Université A.B. Belkaid Tlemcen, BP 119, Tlemcen 13000, Algeria

autor

Bentria B.

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

autor

Bourourou Y.

Laboratory University of Sidi Bel-Abbčs, 22000 Sidi Bel-Abbčs, Algeria

autor

Maabed S.

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

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-14296e82-31c5-4f9c-b5af-888513226605