Hostname: page-component-78c5997874-dh8gc Total loading time: 0 Render date: 2024-11-19T03:51:31.687Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab initio calculations of structure and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures

Published online by Cambridge University Press:  03 October 2013

X.K. Liu ,
B. Tang  and
Y. Zhang
X.K. Liu*
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, P.R. China
B. Tang
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, P.R. China
Y. Zhang
Affiliation:
Institute of Nuclear Physics and Chemistry, CAEP, Mianyang 621900, P.R. China
*
ae-mail: xiankunliu@gmail.com
Get access

Abstract

The structural and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures are investigated by Ab initio calculations based on pseudo-potential plane-wave density functional theory method within using the generalized gradient approximation (GGA) and quasi-harmonic Debye model. Some ground state properties such as lattice constants, bulk modulus and elastic constants are good agreement with the available experimental results and other theoretical data. Through the quasiharmonic Debye model, in which the phononic effects are considered, the thermodynamic properties of tetragonal-TiH2 such as thermal expansion coefficient, Debye temperature, heat capacity and Grüneisen parameters dependence of temperature and pressure in the range of 0–1000 K and 0–10 GPa are also presented, respectively.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 64 , Issue 1 , October 2013 , 10201
Copyright
© EDP Sciences, 2013

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Ren, W.Y., Xu, P.C., Sun, W.G., Physica B 405, 2057 (2010)
Lewis, G.J., Sachtler, J.W.A., Low, J.J., Lesch, D.A., Faheem, S.A., Dosek, P.M., Knight, L.M., Halloran, L., Jensen, C.M., Yang, J., Sudik, A., Siegel, D.J., Wolverton, C., Ozolins, V., Zhang, S., J. Alloys Compd. 446, 355 (2007)CrossRef
Faure, C., Bach, P., Bernardet, H., Clureau, S., Germain, G., Lacomette, C., Saubignac, C., Le Vide les Couches Minces 37, 207 (1982)
Wang, C.X., Liang, Y., Journal of Beijing Normal University (Natural Science) 45, 367 (2009)
Faure, C., Bach, P., Bernardet, H., Clureau, S., Germain, G., Lacomette, C., Saubignac, C., Le Vide les Couches Minces 207 (1982)
Wang, F., Wu, J.H., Zheng, Z., Eur. Phys. J. Appl. Phys. 53, 11101 (2011)CrossRef
Li, X.F., Liu, Z.L., Ding, C.L., Fu, H.Z., Ji, G.F., J. Mater. Chem. Phys. 130, 14 (2011)CrossRef
Kalita, P.E., Sinogeikin, S.V., Lipinska-Kalita, K., Hartmann, T., Ke, X.Z., Cheng, C.F., Cornelius, A., J. Appl. Phys. 108, 043511 (2010)CrossRef
Wei, Y.K., Xue, J.X., Li, Z.G., Cheng, Y., Ji, G.F., Physica B 406, 4476 (2011)CrossRef
Hou, H.J., Zhu, S.F., Zhao, B.J., Yu, Y., Zhang, S.R., Xie, L.H., Physica B 407, 408 (2012)CrossRef
Yakel, H.L. Jr., Acta Crystallogr. 11, 46 (1958)CrossRef
Wang, C.X., Science and Technology Information 45, 17 (2007)
Segall, M.D., Lindan, P.J., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C., J. Phys. Condens. Matter 2717 (2002)
Hammer, B., Hansen, L.B., Norskov, J.K., Phys. Rev. B 59, 7413 (1999)CrossRef
Perdew, J.P., Burke, K., Emzerhof, M., Phys. Rev. Lett. 77, 3856 (1996)CrossRef
Murnaghan, F.D., Proc. Natl. Acad. Sci. USA 30, 5390 (1944)
Blanco, M.A., Francisco, E., Luaña, V., Comput. Phys. Commun. 158, 57 (2004)CrossRef
Blanco, M.A., Pendás, A.M., Francisco, E., Recio, J.M., Franco, R., J. Mol. Struct. Theochem 368, 245 (1996)CrossRef
Flórez, M., Recio, J.M., Francisco, E., Blanco, M.A., Martín Pendás, A., Phys. Rev. B 66, 144112 (2002)CrossRef
Perdew, J.P., Burke, K., Emzerhof, M., Phys. Rev. Lett. 77, 3865 (1996)CrossRef
Poirier, J.P., Introduction to the Physics of the Earth’s Interior, vol. 39 (Cambridge University Press, Oxford, 2000)CrossRefGoogle Scholar
Hill, R., Proc. Phys. Soc. London A 65, 349 (1952)CrossRef
Sin’ko, G.V., Smirnow, N.A., J. Phys. Condens. Matter 14, 6989 (2002)
Einstein, A., Ann. Phys. 22, 80 (1907)
Belaroussi, T., Benmessabih, T., Hamdache, F., Amrani, B., Physica B 403, 2049 (2008)CrossRef
Fu, H.Z., Teng, M., Hong, X.H., Lu, Y., Gao, T., Physica B 405, 846 (2010)CrossRef
Zhang, X.D., Ying, C.H., Quan, S.Y., Shi, G.M., Li, Z.J., Comput. Mater. Sci. 58, 12 (2012)CrossRef
Kong, F.J., Liu, Y.H., Wang, B.L., Wang, Y.Z., Hu, Y.F., Wang, L.L., Tang, L.J., Physica B 407, 2272 (2012)CrossRef