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

T. Chihi; M. Fatmi; B. Ghebouli

doi:doi:10.11648/j.ajmp.20130202.20

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

T. Chihi, M. Fatmi, B. Ghebouli

Published in American Journal of Modern Physics (Volume 2, Issue 2)

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

T. Chihi

Laboratory for Elaboration of New Materials and Characterization (LENMC), University ofFerhat Abbas, Setif 1, 19000, Algeria
M. Fatmi

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

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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Plain Text BibTeX RIS

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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download