Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modul...

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Main Authors: A. Tanto, T. Chihi, M.A. Ghebouli, M. Reffas, M. Fatmi, B. Ghebouli
Format: Article
Language:English
Published: Elsevier 2018-06-01
Series:Results in Physics
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379717323987
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spelling doaj-343a166771b5415f835f2d9b5ae14a4a2020-11-24T21:12:03ZengElsevierResults in Physics2211-37972018-06-019763770Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compoundsA. Tanto0T. Chihi1M.A. Ghebouli2M. Reffas3M. Fatmi4B. Ghebouli5Development of New Materials and Their Characteristics, University Farhet Abbas of Setif 1, AlgeriaResearch Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, AlgeriaDepartment of Chemistry, Faculty of Technology, University of Mohamed Boudiaf, M'sila 28000, AlgeriaResearch Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, AlgeriaResearch Unit on Emerging Materials (RUEM), University Farhet Abbas of Setif 1, Algeria; Corresponding author.Laboratory for Studying Surfaces and Interfaces of Solids Materials, University Farhet Abbas of Setif 1, AlgeriaFirst principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young’s modulus, Poisson’s ratio, elastic anisotropy indexes, Pugh’s criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. Keywords: FeTP, FeHfP, Electronic band structure, Bulk modulihttp://www.sciencedirect.com/science/article/pii/S2211379717323987
collection DOAJ
language English
format Article
sources DOAJ
author A. Tanto
T. Chihi
M.A. Ghebouli
M. Reffas
M. Fatmi
B. Ghebouli
spellingShingle A. Tanto
T. Chihi
M.A. Ghebouli
M. Reffas
M. Fatmi
B. Ghebouli
Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
Results in Physics
author_facet A. Tanto
T. Chihi
M.A. Ghebouli
M. Reffas
M. Fatmi
B. Ghebouli
author_sort A. Tanto
title Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
title_short Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
title_full Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
title_fullStr Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
title_full_unstemmed Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds
title_sort prediction study of structural, elastic and electronic properties of femp (m = ti, zr, hf) compounds
publisher Elsevier
series Results in Physics
issn 2211-3797
publishDate 2018-06-01
description First principles calculations are applied in the study of FeMP (M = Ti, Zr, Hf) compounds. We investigate the structural, elastic, mechanical and electronic properties by combining first-principles calculations with the CASTEP approach. For ideal polycrystalline FeMP (M = Ti, Zr, Hf) the shear modulus, Young’s modulus, Poisson’s ratio, elastic anisotropy indexes, Pugh’s criterion, elastic wave velocities and Debye temperature are also calculated from the single crystal elastic constants. The shear anisotropic factors and anisotropy are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. Keywords: FeTP, FeHfP, Electronic band structure, Bulk moduli
url http://www.sciencedirect.com/science/article/pii/S2211379717323987
work_keys_str_mv AT atanto predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
AT tchihi predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
AT maghebouli predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
AT mreffas predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
AT mfatmi predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
AT bghebouli predictionstudyofstructuralelasticandelectronicpropertiesoffempmtizrhfcompounds
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