First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN
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World Scientific Publishing Company
2011
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my.unimap-123672011-06-20T08:25:46Z First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN Benayad, N. Khenata, R. Litimein, F. Reshak, Ali Hussin Rabah, M. Baltache, H. MAX phases Full-potential linear muffin-tin orbital (FP-LMTO) Elastic constants Pressure effects Electronic properties Link to publisher's homepage at http://www.worldscinet.com/ The structural, elastic and electronic properties of Ti2InC and Ti2InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated by the local density approximation (LDA). The calculated ground state properties, including, lattice constants, internal parameters, bulk modulus and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. The effect of pressure, up to 40 GPa, on the lattice constants and the internal parameters is also investigated. Using the total energy-strain technique, we have determined the elastic constants Cij, which have not been measured yet. The band structure and the density of states (DOS) show that both materials have a metallic character and Ti2InN is more conducting than Ti2InC. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of Ti-atom d states with C (N)-atom p states. Otherwise, it has been shown that Ti–C and Ti–N bonds are stronger than Ti–In bonds. 2011-06-20T08:24:09Z 2011-06-20T08:24:09Z 2011-04-20 Article Modern Physics Letters B, vol. 25(10), pages 747-761 0217-9849 http://www.worldscinet.com/mplb/25/2510/S021798491102605X.html http://hdl.handle.net/123456789/12367 en World Scientific Publishing Company |
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English |
| topic |
MAX phases Full-potential linear muffin-tin orbital (FP-LMTO) Elastic constants Pressure effects Electronic properties |
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MAX phases Full-potential linear muffin-tin orbital (FP-LMTO) Elastic constants Pressure effects Electronic properties Benayad, N. Khenata, R. Litimein, F. Reshak, Ali Hussin Rabah, M. Baltache, H. First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| description |
Link to publisher's homepage at http://www.worldscinet.com/ |
| format |
Article |
| author |
Benayad, N. Khenata, R. Litimein, F. Reshak, Ali Hussin Rabah, M. Baltache, H. |
| author_facet |
Benayad, N. Khenata, R. Litimein, F. Reshak, Ali Hussin Rabah, M. Baltache, H. |
| author_sort |
Benayad, N. |
| title |
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| title_short |
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| title_full |
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| title_fullStr |
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| title_full_unstemmed |
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN |
| title_sort |
first principles study of the structural, elastic and electronic properties of ti2inc and ti2inn |
| publisher |
World Scientific Publishing Company |
| publishDate |
2011 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/12367 |
| _version_ |
1643790630737936384 |
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13.214268 |