Skip to main content Accessibility help

ab-initio modelling of Mg:H interstitial solid solutions

  • M. Messina (a1), F. Cleri (a1) and M. Volpe (a1)


We studied the thermodynamics of interstitial Mg:H solid solutions by means of ab-initio electronic structure calculations. Soft pseudopotentials (Troullier-Martins) with non linear core correction and Perdew-Burke-Ernzerhof GGA exchange-correlation functional were employed, in the framework of a DFT plane-wave scheme. We inserted increasing concentrations of interstitial H atoms in the hcp Mg lattice, in both tetrahedral and octahedral positions. We calculated the heat of solution and the volume variation as a function of H concentration. Although the difference in Gibbs free energy is positive at any H concentration above 10−6 at.%, our results show that the enthalpic contribution is negative at any H concentration, therefore locally favouring H clustering. This reflects the existence of a driving force for the subsequent formation of the hydride. The volume deformation was characterized, finding that octahedreal interstitials have a minor effect, while tetrahedral interstitial can induce very large local expansion.



Hide All
1. Amankwah, K. A. G., Noh, J. S., Schwarz, J. A., Int. J. Hydr. Energy 14, 437 (1989)
2. Hynek, S., Fuller, W., Bentley, G., Int. J. Hydr. Energy 22, 601 (1997)
3. Gunnarson, O., Jones, R. O., Rev. Mod. Phys. 61, 690 (1989).
4. Perdew, J. P., Burke, K., Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).
5. Troullier, N., Martins, J. L., Phys. Rev. B 43, 3223 (1989).
6. Fuchs, M., Scheffler, M., Comp. Phys. Comm. 119, 73 (1999).
7. Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, Ph., Raty, J.-Y. and Allan, D.C., Comp. Mat. Sci. 25, 478 (2002).
8. Kittel, C., Introduction to Solid State Physics, J. Wiley, New York 1966.
9. Monkhorst, H. J., Pack, J. D., Phys. Rev. B 13, 5188 (1976).
10. Hultgren, R., Desai, P. D., Hawkins, D. T., Gleiser, M., Wagman, D. G., Selected Values of the Thermodynamic Properties of the Alloys, American Society for Metals, Metals Park, 1973.

ab-initio modelling of Mg:H interstitial solid solutions

  • M. Messina (a1), F. Cleri (a1) and M. Volpe (a1)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed