The Semiempirical Method for Finding Thermal Characteristics of Simple Crystals

• Authors: M. Scharoch
• Languages of publication: EN

Abstracts

EN

A method for ab initio (using density functional theory) study of thermal properties of crystalline solids, based on the quasiharmonic approximation, is briefly summarized. On that basis the semiempirical method is proposed which combines the ab initio calculation of the static total energy with the Einstein model of crystal vibration. The Murnaghan equation of states is used as an analytical model for the static total energy. An exponential form of the phonon energy versus volume dependence is introduced which was proved to perform very well. Two parameters appearing in the model are found by fitting to easily available experimental data (tabular or measured). The method then provides thermodynamic characteristics in a large range of temperatures and pressures. On the other hand, the corrections due to the zero-point vibration are provided to some first principles results, like lattice parameters or bulk modulus. An interesting outcome of the model is the pressure dependence of the overheating temperature, for relatively low pressures. Tests performed on the example of fcc aluminum show remarkably good agreement of the results with experimental data. Therefore the method offers a handy tool for fast analysis of thermodynamics of simple crystalline systems, omitting the first principles evaluation of the phonon energies.

Keywords

EN

65.40.-b; 64.10.+h; 31.15.Ar

Discipline

• 64.10.+h: General theory of equations of state and phase equilibria(see also 05.70.Ce Thermodynamic functions and equations of state)
• 65.40.-b: Thermal properties of crystalline solids

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2004
• Volume: 106
• Issue: 4
• Pages: 487-495

Dates

published

2004-10

received

2004-07-12

Contributors

author

M. Scharoch

• Institute of Physics, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland

References

• 1. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys., 64, 1045, 1992
• 2. A. Debernardi, M. Alouani, H. Dreysse, Phys. Rev. B, 63, 064305-1, 2001
• 3. J. Xie, S. de Gironcoli, S. Baroni, M. Scheffler, Phys. Rev. B, 59, 965, 1999
• 4. A.A. Quong, A.Y. Liu, Phys. Rev. B, 56, 7767, 1997
• 5. S. Biernacki, M. Scheffler, Phys. Rev. Lett., 63, 290, 1989
• 6. A.R. Oganov, P.I. Dorogokupets, Phys. Rev. B, 67, 224110, 2003
• 7. G.J. Ackland, M.C. Warren, S.J. Clark, J. Phys, Condens. Matter, 9, 7861, 1997
• 8. S. Baroni, S. de Gironcoli, A. Dal Corso, Rev. Mod. Phys., 73, 515, 2001
• 9. K. Parlinski, http://wolf.ifj.edu.pl/phonon/
• 10. P. Scharoch, K. Parlinski, A. Kiejna, Acta Phys. Pol. A, 97, 349, 2000
• 11. F.D. Murnaghan, Proc. Natl. Acad. Sci. USA, 30, 244, 1944
• 12. M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comput. Phys. Commun., 107, 187, 1997
• 13. X. Gonze, http://www.abinit.org/
• 14. H.J. Monkhorst, J.D. Pack, Phys. Rev. B, 13, 5188, 1976
• 15. M. Fuchs, M. Scheffler, Comput. Phys. Commun., 119, 67, 1999
• 16. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77, 3865, 1996
• 17. D.E. Gray, American Institute of Physics Handbook, American Institute of Physics, New York 1972
• 18. D.C. Wallace, Thermodynamics of Crystals, Dover, New York 1972
• 19. D.R. Lide, Handbook of Chemistry and Physics, CRC press, New York 1998
• 20. http://www.physics.ohio-state.edu/~wilkins/group/ phases/index.html
• 21. A. Kiejna, http://www.za.ifd.uni.wroc.pl/html/kiejna.html
• 22. A. Oganov, http://olivine.ethz.ch/artem

Identifiers

DOI

10.12693/APhysPolA.106.487