| Structural, elastic and electronic properties for M2XC （M--Ti and Cr, X--Ga and A1） phases from ab initio calculations |
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| 作者姓名： | Ghebouli M.A. Ghebouli M. Fatrai N. Bouarissa M. Benkerri I.A. Ibrahim |
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| 作者单位： | [1]Laboratory of Study of Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty ofScience, University of Setif, 19000, Algeria [2]Department of Physics, University Center, Bordj Bou-Arreridj 34000, Algeria [3]Research Unit on Emerging Materials, Ferhat Abbas University of Setif, 19000, Algeria [4]Department of Physics, Faculty of Sciences, King Khalid University, Abha, P.O. Box 9004, Arabia Saudia [5]Central Metallurgical Research and Development Institute, P.O. Box： 87 Helwan 11424, Cairo, Egypt |
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| 摘 要： | The first-principles study of the structural, elastic and electronic properties of the M 2 XC phases depending on the type of M transition metal (M are Ti and Cr) and on X (X are Ga and Al) was reported. The calculations are performed using the pseudo-potential plane-wave approach in both the local density and generalized gradient approximations. The elastic constants are calculated using the static finite strain technique. Features such as structural and elastic parameters, Debye temperature, sound velocities and their pressure dependence have been investigated. In agreement with experimental and previous theoretical findings, it is found that the compressibility along a and c axis depends on the valence electron concentration (VEC). Correlations revealing the governing role of the X and M elements on the machinability indices of the material have been examined. The electronic properties have been discussed in terms of chemical bonding showing that bonding is due to Md-Cp and Md-Xp hybridizations. M-C bonds are stiffer than M-X ones and Al-Ti (Cr-C) bonds are stiffer than those corresponding to Ti-C (Al-Cr). It is shown that the stiffness of the M-X and M-C bonds increases with increasing the number of VEC.
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| 关 键 词： | M2XC phases ab initio Pressure effect Band structures |
Structural, elastic and electronic properties for M2XC （M--Ti and Cr, X--Ga and A1） phases from ab initio calculations |
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| Ghebouli,M.A. Ghebouli,M. Fatrai,N. Bouarissa,M. Benkerri,I.A. Ibrahim.Structural, elastic and electronic properties for M2XC （M--Ti and Cr, X--Ga and A1） phases from ab initio calculations[J].Acta Metallurgica Sinica(English Letters),2011(4):255-270. |
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| Authors: | B Ghebouli MA Ghebouli M Fatmi N Bouarissa M Benkerri and IA Ibrahim Laboratory of Study of Surfaces and Interfaces of Solids Materials |
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| Affiliation: | , Department of Physics, Faculty of Science, University of Setif, 19000, Algeria 2) Department of Physics, University Center, Bordj Bou-Arreridj 34000, Algeria 3) Research Unit on Emerging Materials, Ferhat Abbas University of Setif, 19000, Algeria 4) Department of Physics, Faculty of Sciences, King Khalid University, Abha, P.O. Box 9004, Arabia Saudia 5) Central Metallurgical Research and Development Institute, P.O. Box: 87 Helwan 11424, Cairo, Egypt |
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| Abstract: | The first-principles study of the structural, elastic and electronic properties of the M 2 XC phases depending on the type of M transition metal (M are Ti and Cr) and on X (X are Ga and Al) was reported. The calculations are performed using the pseudo-potential plane-wave approach in both the local density and generalized gradient approximations. The elastic constants are calculated using the static finite strain technique. Features such as structural and elastic parameters, Debye temperature, sound velocities and their pressure dependence have been investigated. In agreement with experimental and previous theoretical findings, it is found that the compressibility along a and c axis depends on the valence electron concentration (VEC). Correlations revealing the governing role of the X and M elements on the machinability indices of the material have been examined. The electronic properties have been discussed in terms of chemical bonding showing that bonding is due to Md-Cp and Md-Xp hybridizations. M-C bonds are stiffer than M-X ones and Al-Ti (Cr-C) bonds are stiffer than those corresponding to Ti-C (Al-Cr). It is shown that the stiffness of the M-X and M-C bonds increases with increasing the number of VEC. |
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| Keywords: | M2XC phases ab initio Pressure effect Band structures |
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