On finite-size effects in the simulation of high pressure, quartz-like structures

High Pressure Research

Volumn 24, Issue 4, 2004, Pages 517-523

  Campañá, Carlos ^a   Müser, Martin H ^a  

^a UNIVERSITY OF WESTERN ONTARIO   (Canada)

Author keywords

Crystallographic aspects of phase transformations; Molecular dynamics; Silica

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; FINITE ELEMENT METHOD; HIGH PRESSURE EFFECTS; MOLECULAR DYNAMICS; PHASE TRANSITIONS; SILICA;

CELL GEOMETRY; CRYSTALLOGRAPHIC ASPECTS OF PHASE TRANSFORMATION; DECOMPRESSION; MODULATED STRUCTURES;

QUARTZ;

EID: 17044400455     PISSN: 08957959     EISSN: None     Source Type: Journal    
DOI: 10.1080/08957950412331331808     Document Type: Conference Paper

References (27)

1. S. Luo, O. Tschauner, P. D. Asimow and J. Ahrens, Am. Miner., 89, 455-461 (2004).
2. L. S. Dubrovinsky, N. A. Dubrovinskaia, V. Prakapenka, F. Sei Fert, F. Langenhorst, V. Dmitriev, H.-P. Weber and T. Le Bihan, Phys. Earth Planet In., 143-144, 231-240 (2004).
3. T. de Resseguier, P. Berterretche and M. Hallouin, J. App. Phys., 94, 2123 (2003).
4. L. S. Dubrovinsky, N. A. Dubrovinskaia, S. K. Saxena, F. Tutti, S. Rekhi, T. Le Bihan, Guoyin Shen and J. Hu, Chem. Phys. Lett., 333, 264-270 (2001).
5. J. Haines, J. M. Leger, F. Gorelli and M. Hanfland, Phys. Rev. Lett., 87, 155503 (2001).
6. K. J. Kingma, R. J. Hemley, H. K. Mao and D. R. Veblen, Phys. Rev. Lett., 70, 3927 (1993).
7. R. J. Hemley, C. T. Prewitt and K. J. Kingma, Rev. Mineral., 29, 41 (1994).
8. D. J. Lacks, Phys. Rev. Lett., 84, 4629 (2000).
9. N. N. Ovsyuk and S. V. Goryainov, Phys. Rev. B., 60, 1448 (1999).
10. V. P. Dmitriev, P. Toledano, V. I. Torgashev and E. K. H. Salje, Phys. Rev. B., 58, 1191 (1998).
11. J. Tse, D. D. Klug, Y. Le Page and M. Bernasconi, Phys. Rev. B., 56, 10878 (1997).
12. M. S. Somayazulu, S. M. Sharma and S. K. Sikka, Phys. Rev. Lett., 73, 98 (1994).
13. N. Binggeli, N. R. Keskar and J. R. Chelikowsky, Phys. Rev. B., 49, 3075 (1994).
14. D. W. Dean, R. M. Wentzcovitch, N. Keskar, J. R. Chelikowsky and N. Binggeli, Phys. Rev. B., 61, 3303 (2000).
15. G. W. Watson and S. C. Parker, Phys. Rev. B., 52, 13306 (1995).
16. B. B. Karki, M. C. Warren, L. Stixrude, G. K. Ackland and J. Crain, Phys. Rev. B., 55, 3465 (1997).
17. C. Campañá, M. H. Müser, J. Tse, D. Herzbach and P. Schöffel, Phys. Rev. B., (2004) (in press).
18. M. H. Müser and P. Schöffel, Phys. Rev. Lett., 90, 079701 (2003).
19. B. van Beest, G. Kramer and R. van Santen, Phys. Rev. Lett., 64, 1955 (1990).
20. P. Tangney and S. Scandolo, J. Chem. Phys., 117, 8898 (2002).
21. E. Demirlap, T. Cagin and W. A. Goddard III, Phys. Rev. Lett., 82, 1708 (1999).
22. D. Herzbach, K. Binder and M. H.Müser, (2004) (in press).
23. M. Parinello and A. Rahman, J. Chem. Phys., 66, 2662 (1982).
24. M. H. Müser and K. Binder, Phys. Chem. Miner., 28, 746 (2001).
25. M. F. C. Ladd, Structure Determination by X-Ray Crystallography (Plenum Press, New York, 1993).
26. J. A. Ibers and W. C. Hamilton. (Ed). International Tables for X-Ray Crystallography (Kynoch Press, Birmingham, 1962).
27. R. M. Wentzcovitch, C. da Silva, J. R. Chelikowsky and N. Binggeli, Phys. Rev. Lett., 80, 2149 (1998).