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Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds

Published: 10 March 2013
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Abstract

A first-principles plane-wave pseudopotentials method based on the density functional theory (DFT), is used to investigate the structural, mechanic and electronic of Laves phase V2M (M = Zr, Hf, Ta) compounds. It is found that V2Hf is mechanically unstable because this compound do not satisfy the conditionC_11-C_12> 0 below 6.27 GPa, it becomes stable beyond this pressure, the bulk modulus B revealing the largest B values for V2Ta compound which are the stable ground state phases according to the total energies. Also there is a strong interaction between V and V, the interaction between M (M = Zr, Hf, Ta) and V is more strong and between M and M is the strongest.

Published in American Journal of Modern Physics (Volume 2, Issue 2)
DOI 10.11648/j.ajmp.20130202.20
Page(s) 88-92
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2013. Published by Science Publishing Group

Keywords

AbInitio Calculation,Electronic Structure,StructuralProperties

References
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  • APA Style

    T. Chihi, M. Fatmi, B. Ghebouli. (2013). Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds. American Journal of Modern Physics, 2(2), 88-92. https://doi.org/10.11648/j.ajmp.20130202.20

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    ACS Style

    T. Chihi; M. Fatmi; B. Ghebouli. Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds. Am. J. Mod. Phys. 2013, 2(2), 88-92. doi: 10.11648/j.ajmp.20130202.20

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    AMA Style

    T. Chihi, M. Fatmi, B. Ghebouli. Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds. Am J Mod Phys. 2013;2(2):88-92. doi: 10.11648/j.ajmp.20130202.20

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  • @article{10.11648/j.ajmp.20130202.20,
      author = {T. Chihi and M. Fatmi and B. Ghebouli},
      title = {Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds},
      journal = {American Journal of Modern Physics},
      volume = {2},
      number = {2},
      pages = {88-92},
      doi = {10.11648/j.ajmp.20130202.20},
      url = {https://doi.org/10.11648/j.ajmp.20130202.20},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajmp.20130202.20},
      abstract = {A first-principles plane-wave pseudopotentials method based on the density functional theory (DFT), is used to investigate the structural, mechanic and electronic of Laves phase V2M (M = Zr, Hf, Ta) compounds. It is found that V2Hf is mechanically unstable because this compound do not satisfy the conditionC_11-C_12> 0 below 6.27 GPa, it becomes stable beyond this pressure, the bulk modulus B revealing the largest B values for V2Ta compound which are the stable ground state phases according to the total energies. Also there is a strong interaction between V and V, the interaction between M (M = Zr, Hf, Ta) and V is more strong and between M and M is the strongest.},
     year = {2013}
    }
    

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  • TY  - JOUR
    T1  - Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds
    AU  - T. Chihi
    AU  - M. Fatmi
    AU  - B. Ghebouli
    Y1  - 2013/03/10
    PY  - 2013
    N1  - https://doi.org/10.11648/j.ajmp.20130202.20
    DO  - 10.11648/j.ajmp.20130202.20
    T2  - American Journal of Modern Physics
    JF  - American Journal of Modern Physics
    JO  - American Journal of Modern Physics
    SP  - 88
    EP  - 92
    PB  - Science Publishing Group
    SN  - 2326-8891
    UR  - https://doi.org/10.11648/j.ajmp.20130202.20
    AB  - A first-principles plane-wave pseudopotentials method based on the density functional theory (DFT), is used to investigate the structural, mechanic and electronic of Laves phase V2M (M = Zr, Hf, Ta) compounds. It is found that V2Hf is mechanically unstable because this compound do not satisfy the conditionC_11-C_12> 0 below 6.27 GPa, it becomes stable beyond this pressure, the bulk modulus B revealing the largest B values for V2Ta compound which are the stable ground state phases according to the total energies. Also there is a strong interaction between V and V, the interaction between M (M = Zr, Hf, Ta) and V is more strong and between M and M is the strongest.
    VL  - 2
    IS  - 2
    ER  - 

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Author Information
  • Laboratory for Elaboration of New Materials and Characterization (LENMC), University ofFerhat Abbas, Setif 1, 19000, Algeria

  • Research Unit on Emerging Materials (RUEM), University ofFerhat Abbas, Setif 1, 19000, Algeria

  • Laboratory of Studies Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Sciences, University of Ferhat Abbas,Setif 1, 19000, Algeria

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