Identyfikatory
Warianty tytułu
Języki publikacji
Abstrakty
Two Monte Carlo methods of elastic constants determination which do not require using any derivatives of the interaction potential between the particles are described. The first method corresponds to the free energy differentiation with respect to deformation in the fixed box ensemble (NVT). The second method is based on the analysis of the box fluctuations in the constant pressure ensemble with variable box shape (NpT). Its additional advantage is that it does not require any knowledge of the reference state of the system prior to simulations.
Rocznik
Tom
Strony
77--83
Opis fizyczny
Bibliogr. 33 poz., rys.
Twórcy
autor
- Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17/19, 60-179 Poznań, Poland
Bibliografia
- [1] M. Born, K. Huang, Dynamical Theoiy of Ciystal Lattices, Oxford University Press, Oxford, 1954.
- [2] D. C. Wallace. Thermodynamics of Crystals, Wiley, New York, 1972.
- [3] J. H. Weiner, Statistical Mechanics of Elasticity (Wiley, New York. 1983).
- [4] L. D. Landau, E. M. Lifshits, A. M. Kosevich, I. P. Pitaevskii, Theoiy of Elasticity, Pergamon Press,London, 1986.
- [5] D. R. Squire, A. C. Holt, W. G. Hoover, Physica (Amsterdam) 42, 388 (1968).
- [6] W. G. Hoover, Z. W. Salsburg, J. Chem. Phys. 54, 2129 (1971).
- [7] J. Q. Broughton, G. H. Gilmer, J. D. Weeks, Phys. Rev. B25, 4651 (1982).
- [8] M. Parrinello, A. Rahman, J. Chem. Phys. 76, 2662 (1982).
- [9] M. Sprik, R. W. Impey, M. L. Klein, Phys. Rev., B29, 4368 (1984).
- [10] J. R. Ray, A. Rahman, J. Chem. Phys., 80, 4423 (1984).
- [11] J. R. Ray, A. Rahman, J. Chem. Phys., 82, 4243 (1985).
- [12] J. R.. Ray, M. C. Moody, A. Rahman, Phys. Rev., B32, 733 (1985).
- [13] J. R. Ray, M. C. Moody, A. Rahman,- Phys. Rev., B33, 895 (1986).
- [14] K. W. Wojciechowski, Molec, Phys., 61, 1247 (1987).
- [15] D. Frenkel, A. J. C. Ladd, Phys. Rev! Lett., 59, 1169 (1987).
- [16] K. J. Runge, G. V. Chester, Phys. Rev. A36, 4852 (1987).
- [17] T. Çagin, J. R. Ray, Phys. Rev., B38, 7940 (1988).
- [18] K. W. Wojciechowski, A. C. Branka, Phys. Lett., A134, 314 (1989).
- [19] D. H. Boal, U. Seifert, J. C. Shillcock, Phys. Rev., E48, 4274 (1993).
- [20] K. W. Wojciechowski, K. V. Tretiakov, Comput. Phys. Commun,. 121-122, 528 (1999).
- [21 ] O. Farago, Y. Kantor, Phys. Rev., E61, 2478 (2000).
- [22] S. Sengupta, P. Nielaba, M. Rao, K. Binder, Phys. Rev. E61, 1072 (2000).
- [23] M. A. Bates, D. Frenkel, Phys. Rev., E61, 5223 (2000).
- [24] Z. Zhou, J. Chem. Phys., 114, 8769 (2001).
- [25] M. Bowick, A. Cacciuto, G. Thorleifsson, A. Travesset, Phys. Rev. Lett., 87, 148103 (2001).
- [26] D. Frenkel, A. J. C. Ladd, J. Chem. Phys., 18, 3188 (1984).
- [27] K. V. Tretiakov, K. W. Wojciechowski, Phys. Rev., E60, 7626 (1999).
- [28] K. V. Tretiakov, K. W. Wojciechowski, J. Phys.: Cond. Matter, 14, 1261 (2002).
- [29] K. W. Wojciechowski, K. V. Tretiakov, M. Kowalik, to be published.
- [30] K. W. Wojciechowski, K. V. Tretiakov, A. C. Brańka, M. Kowalik, to be published.
- [31] K. W. Wojciechowski, Mol. Phys. Rep., 10, 129 (1995).
- [32] K. W. Wojciechowski, Simple and efficient method of elastic properties determination by computer simulation, in Proc. IX Workshop of the Polish Soc. Computer Simul., Koszalin 28-31.08.2002,in print (in Polish).
- [33] K. W. Wojciechowski, K. V. Tretiakov, Comput. Meth. Sci. Technol., 8(2), 84-92 (2002
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-898ca898-5e4e-4b88-97f9-097b50308aa5