Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)
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The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Hückel tight-binding band structure calculations. The bulk modulus of Ti2AC decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in Ti2GaC are stronger than Ti-Tl bonds in Ti2TlC.
Abstract
The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Hückel tight-binding band structure calculations. The bulk modulus of Ti2AC decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in Ti2GaC are stronger than Ti-Tl bonds in Ti2TlC.
참고문헌 (25)
- Barsoum, M. W., , Prog. Solid State Chem, 28, pp.201~ (2000)
- Eklund, P., , Thin Solid Films, 518, pp.1851~ (2010)
- Liao, T., , J. Phys. Condens. Matter, 18, pp.527~ (2006)
- Medkour, Y., , Solid State Commun, 148, pp.459~ (2008)
- Shein, I. R., , Phys. C, 470, pp.533~ (2010)
- Romero, M., , Comput. Mater. Sci, 55, pp.142~ (2012)
- Ghebouli, M. A., , Intermetallics, 19, pp.1936~ (2011)
- Sun, Z. M., , Solid State Commun, 129, pp.589~ (2004)
- Bouhemadou, A., , Mod. Phys. Lett. B, 22, pp.2063~ (2008)
- Cover, M. F., , J. Phys. Condens. Matter, 21, pp.305403~ (2009)
- Wang, J. M., , Acta Mater, 56, pp.1511~ (2008)
- Bai, Y. L., , Solid State Commun, 149, pp.2156~ (2009)
- Zhou, Y. C., , J. Phys. Condens. Matter, 13, pp.10001~ (2001)
- Sun, Z. M., , Appl. Phys. Lett, 83, pp.899~ (2003)
- Sun, Z. M., , Phys. Rev. B, 70, pp.092102~ (2004)
- Hug, G., , Phys. Rev. B, 74, pp.184113~ (2006)
- Wang, J. Y., , Phys. Rev. B, 69, pp.214111~ (2004)
- Liao, T., , J. Mater. Res, 24, pp.556~ (2009)
- Liao, T., , Phys. Rev. B, 73, pp.214109~ (2006)
- Whangbo, M.-H., , J. Am. Chem. Soc, 100, pp.6093~ (1978)
- Whangbo, M.-H., , Proc. R. Soc. A, 366, pp.23~ (1979)
- Bouhemadou, A., , J. Appl. Phys, 102, pp.043528~ (2007)
- Warner, J. A., , Appl. Phys. Lett, 88, pp.101911~ (2006)
- Jeitschko, W., , J. Less-common Met, 7, pp.133~ (1964)
- Pauling, L., "The Nature of the Chemical Bond" (1960), Cornell University Press