First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good agreement with recently reported results). The charge density d...
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| Format: | Article |
| Language: | English |
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Elsevier
2018-12-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379718319156 |
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| author | F. Sultana M.M. Uddin M.A. Ali M.M. Hossain S.H. Naqib A.K.M.A. Islam |
| author_facet | F. Sultana M.M. Uddin M.A. Ali M.M. Hossain S.H. Naqib A.K.M.A. Islam |
| author_sort | F. Sultana |
| collection | DOAJ |
| description | We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good agreement with recently reported results). The charge density distribution, Fermi surface features, Vickers hardness, dynamical stability, thermodynamics and optical properties have been investigated for the first time. The calculated single crystal elastic constants and phonon dispersion curves endorse the mechanical and dynamical stability of all the compounds under study. The calculated single crystal elastic constants Cij and polycrystalline elastic constants are found to increase with increasing atomic number of M species (M = Zr, Hf and Ta). The values of Pugh ratio and Poisson’s ratio revealed the brittleness of the compounds under study associated with strong directional covalent bond with a mixture of ionic contribution. Overlapping of conduction band and valence band at Fermi level notify the metallic nature of M2InC (M = Zr, Hf and Ta) MAX phases. Low values of Vicker hardness indicate the softness of the materials and easy machinability. The thermodynamic properties, such as the free energy, enthalpy, entropy, specific heat capacity and Debye temperature are evaluated using the phonon dispersion curves and a good correspondence is found with the characteristics of M atomic species. Major optical properties, e.g., dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study. Keywords: MAX phase, M2InC (M = ZZr, Hf, Ta) compounds, Physical properties, First principles study, Phonon dispersion curve |
| first_indexed | 2024-12-19T06:44:53Z |
| format | Article |
| id | doaj.art-0a7c17fcfa454e1190cfcb1025e64148 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-19T06:44:53Z |
| publishDate | 2018-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-0a7c17fcfa454e1190cfcb1025e641482022-12-21T20:31:55ZengElsevierResults in Physics2211-37972018-12-0111869876First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic speciesF. Sultana0M.M. Uddin1M.A. Ali2M.M. Hossain3S.H. Naqib4A.K.M.A. Islam5Department of Physics, Chittagong University of Engineering and Technology, Chittagong 4349, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology, Chittagong 4349, Bangladesh; Corresponding author at: Department of Physics, Chittagong University of Engineering & Technology (CUET), Chittagong-4349, Bangladesh. Tel.: +880302556147.Department of Physics, Chittagong University of Engineering and Technology, Chittagong 4349, BangladeshDepartment of Physics, Chittagong University of Engineering and Technology, Chittagong 4349, BangladeshDepartment of Physics, University of Rajshahi, Rajshahi 6205, BangladeshDepartment of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh; Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong 4318, BangladeshWe have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good agreement with recently reported results). The charge density distribution, Fermi surface features, Vickers hardness, dynamical stability, thermodynamics and optical properties have been investigated for the first time. The calculated single crystal elastic constants and phonon dispersion curves endorse the mechanical and dynamical stability of all the compounds under study. The calculated single crystal elastic constants Cij and polycrystalline elastic constants are found to increase with increasing atomic number of M species (M = Zr, Hf and Ta). The values of Pugh ratio and Poisson’s ratio revealed the brittleness of the compounds under study associated with strong directional covalent bond with a mixture of ionic contribution. Overlapping of conduction band and valence band at Fermi level notify the metallic nature of M2InC (M = Zr, Hf and Ta) MAX phases. Low values of Vicker hardness indicate the softness of the materials and easy machinability. The thermodynamic properties, such as the free energy, enthalpy, entropy, specific heat capacity and Debye temperature are evaluated using the phonon dispersion curves and a good correspondence is found with the characteristics of M atomic species. Major optical properties, e.g., dielectric functions, refractive index, photoconductivity, absorption coefficient, loss function and reflectivity are calculated and discussed in detail in this study. Keywords: MAX phase, M2InC (M = ZZr, Hf, Ta) compounds, Physical properties, First principles study, Phonon dispersion curvehttp://www.sciencedirect.com/science/article/pii/S2211379718319156 |
| spellingShingle | F. Sultana M.M. Uddin M.A. Ali M.M. Hossain S.H. Naqib A.K.M.A. Islam First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species Results in Physics |
| title | First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species |
| title_full | First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species |
| title_fullStr | First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species |
| title_full_unstemmed | First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species |
| title_short | First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species |
| title_sort | first principles study of m2inc m zr hf and ta max phases the effect of m atomic species |
| url | http://www.sciencedirect.com/science/article/pii/S2211379718319156 |
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