First-principle investigations of structure, elastic and bond hardness of FexB (x=1, 2, 3) under pressure

被引:72
作者
Gueddouh, Ahmed [1 ,2 ]
Bentria, Bachir [1 ]
Lefkaier, I. K. [1 ]
机构
[1] Univ Amar Telidji Laghouat, Lab Phys Mat, BP37G, Laghouat 03000, Algeria
[2] Univ AB Belkaid Tlemcen, Dept Phys, Fac Sci, BP 119, Tilimsen 13000, Algeria
关键词
DFT; Magnetic moment; Mulliken population; Elastic constants; Hardness; Pressure effect; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; THERMODYNAMIC PROPERTIES; SPIN-DENSITY; FE2B; IRON; FEB; LAYERS; STABILITY; CRYSTALS;
D O I
10.1016/j.jmmm.2016.01.013
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
First-principles calculations are performed to study pressure effects on structure, magnetic and mechanical properties of FexB (x=1, 2, 3) compounds using density functional theory (DFT) within GGA approximation. The three structures are studied in the pressure range from 0 to 90 GPa, in order to predict the critical transition pressure from magnetic to nonmagnetic states (NM) and a possibility of superconductivity in this state was predicted. The density of states of FexB ferromagnetic compounds are significantly modified with increasing pressure and at particular critical pressures, our compounds undergo an abrupt loss of ferromagnetic character that cause mirror in upper and lowers half panels on both spin channels. Furthermore, the relationship between crystal structure and material hardness of Fe-x B is also investigated by calculating hardness of Fe-B and B-B bonds using Mulikan population analysis and semi empirical hardness theory. This model proved effective in hardness prediction of metal borides and agrees well with the experimental values. By the elastic stability criteria, it is predicted that FexB are stable up to the selected pressures. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:192 / 199
页数:8
相关论文
共 67 条
  • [1] Characterization of boronized layers on a XC38 steel
    Allaoui, O.
    Bouaouadja, N.
    Saindernan, G.
    [J]. SURFACE & COATINGS TECHNOLOGY, 2006, 201 (06) : 3475 - 3482
  • [2] Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds
    Bialon, A. F.
    Hammerschmidt, T.
    Drautz, R.
    Shah, S.
    Margine, E. R.
    Kolmogorov, A. N.
    [J]. APPLIED PHYSICS LETTERS, 2011, 98 (08)
  • [3] Structure and magnetic properties of the 3d transition-metal mono-borides TM-B (TM=Mn, Fe, Co) under pressures
    Bourourou, Y.
    Beldi, L.
    Bentria, B.
    Gueddouh, A.
    Bouhafs, B.
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2014, 365 : 23 - 30
  • [4] Bozorth R M., 1951, Ferromagnetism
  • [5] CHARGE AND SPIN DENSITY DISTRIBUTIONS IN FERROMAGNETIC ALLOY FE2B
    BROWN, PJ
    COX, JL
    [J]. PHILOSOPHICAL MAGAZINE, 1971, 23 (183): : 705 - &
  • [6] Interfacial indentation test of FeB/Fe2B coatings
    Campos-Silva, I.
    Martinez-Trinidad, J.
    Donu-Ruiz, M. A.
    Rodriguez-Castro, G.
    Hernandez-Sanchez, E.
    Bravo-Barcenas, O.
    [J]. SURFACE & COATINGS TECHNOLOGY, 2011, 206 (07) : 1809 - 1815
  • [7] Chikazumi, 1964, PHYS MAGNETISM
  • [8] ELECTRONIC-STRUCTURES OF FEB, FE2B, AND FE3B COMPOUNDS STUDIED USING 1ST-PRINCIPLES SPIN-POLARIZED CALCULATIONS
    CHING, WY
    XU, YN
    HARMON, BN
    YE, J
    LEUNG, TC
    [J]. PHYSICAL REVIEW B, 1990, 42 (07): : 4460 - 4470
  • [9] Estimation of FeB layer's yield strength by comparison of finite element modeling with experimental data
    Culha, O.
    Toparli, M.
    Aksoy, T.
    [J]. ADVANCES IN ENGINEERING SOFTWARE, 2009, 40 (11) : 1140 - 1147
  • [10] Electronic structure and magnetic properties of RuFe3N nitride
    dos Santos, A. V.
    Kuhnen, C. A.
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 2009, 182 (11) : 3183 - 3187