Molecular dynamics study of nano-size silica melting by high heat flux

Computational Materials Science

Volumn 32, Issue 1, 2005, Pages 66-84

  Saitoh, Ken Ichi ^a   Namba, Hisashi ^b   Inaba, Takehiko ^c   Shinke, Noboru ^a  

^a KANSAI UNIVERSITY   (Japan)

^b CANON INC   (Japan)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

Molecular dynamics; Nano glass; Phase transition; Radiation; Silica; Surface

Indexed keywords

HEAT FLUX; HEAT TRANSFER; MELTING; MOLECULAR DYNAMICS; NANOSTRUCTURED MATERIALS; PHASE TRANSITIONS; RADIATION; THIN FILMS;

IONIC PAIR POTENTIAL; NANO-GLASS; NANO-SIZE SILICA; NANO-SIZE SILICA STRUCTURES;

SILICA;

EID: 9644252939     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.06.003     Document Type: Article

References (28)

1. L.V. Woodcock, C.A. Angell, P. Cheeseman, Molecular dynamics studies of the vitreous slate: simple ionic systems and silica, J. Chem. Phys. 65 (1976) 1565.
2. B.P. Feuston, S.H. Garofalini, Empirical three-body potential for vitreous silica, J. Chem. Phys. 89 (1988) 5818.
3. D.R. Perchak, J.M. O'Reilly, Observation of a volume minimum in computer simulations of supercooled, amorphous silica, J. Non-Cryst. Solids 167 (1994) 211.
4. D.A. Litton, S.H. Garofalini, Vitreous silica bulk and surface self-diffusion analysis by molecular dynamics, J. Non-Cryst. Solids 217 (1997) 250.
5. N.T. Huff, E. Demiralp, T. Cagin, W.A. Goddard III, Factors affecting molecular dynamics simulated vitreous silica structures, J. Non-Cryst. Solids 253 (1999) 133.
6. M. Rarivomanantsoa, P. Jund, R. Jullien, Classical molecular dynamics simulations of amorphous silica surfaces, J. Phys.: Condens. Matter 13 (2001) 6707.
7. M.I. Trioni, A. Bongiorno, L. Colombo, Structural properties of silica surface: a classical molecular dynamics study, J. Non-Cryst. Solids 220 (1997) 164.
8. 2 investigated by the molecular dynamics simulation technique, Philos. Mag. B 60 (1989) 753.
9. A. Nakano, B. Lingsong, R.K. Kalia, P. Vashishta, Structural correlations in porous silica: molecular dynamics simulation on a parallel computer, Phys. Rev. Lett. 71 (1993) 85.
10. A. Nakano, L. Bi, R.K. Kalia, P. Vashishta, Molecular-dynamics study of the structural correlation of porous silica with use of a parallel computer, Phys. Rev. B 49 (1994) 9441.
11. J.V.L. Beckers, S.W. deLeeuw, Molecular dynamics simulation of nanoporous silica, J. Non-Cryst. Solids 261 (2000) 87.
12. I.P. Swainson, M.T. Dove, Molecular dynamics simulation of α- and β-cristobalite, J. Phys.: Condens. Matter 7 (1995) 1771.
13. L. Duffréne, J. Kieffer, Molecular dynamic simulations of the α- β phase transition in silica cristobalite, J. Phys. Chem. Solids 59 (1998) 1025.
14. 2: a molecular dynamics study, J. Non-Cryst. Solids 216 (1997) 30.
15. H. Takaba, K. Mizukami, M. Kubo, A. Fahmi, A. Miyamoto, Permeation dynamics of small molecules through silica membranes: molecular dynamics study, AIChE J. 44 (1998) 1335.
16. E.B. Webb III, S.H. Garofalini, Relaxation of silica glass surfaces before and after stress modification in a wet and dry atmosphere: molecular dynamics simulations, J. Non-Crystalline Solids 226 (1998) 47.
17. L.W. Hobbs, C.E. Jesurum, V. Pulim, B. Berger, Local topology of silica networks, Philos. Mag. A 78 (1998) 679.
18. B.W.H. van Beest, G.J. Kramer, R.A. van Santen, Force fields for silicas and aluminophosphates based on ab initio calculations, Phys. Rev. Lett. 64 (1990) 1955.
19. A. Roder, W. Kob, K. Binder, Structure and dynamics of amorphous silica surfaces, J. Chem. Phys. 114 (2001) 7602.
20. S. Tanaka, Nanotechnology glass, J. Jpn. Soc. Prec. Eng. 70 (2004) 470 (in Japanense).
21. 2: a molecular-dynamics study of structural correlations, Phys. Rev. B 41 (1990) 12197.
22. K. Mitra, M. Amini, D. Fincham, R.W. Hockney, Molecular dynamics simulation of silicon dioxide glass, Philos. Mag. B 43 (1981) 365.
23. E. Demiralp, T. Cagin, W.A. Godard III, Morse stretch potential charge equilibrium force field or ceramics: application to the quartz-stishovite phase transition and to silica glass, Phys. Rev. Lett. 82 (1999) 1708.
24. S.L. Chaplot, Comment on "Morse stretch potential charge equilibrium force field or ceramics: application to the quartz-stishovite phase transition and to silica glass", Phys. Rev. Lett. 83 (1999) 3749.
25. J.S.Q. Zeng, R. Greif, P. Stevens, M. Ayers, A. Hunt, Effective optical constants n and k and extinction coefficient of silica aerogel, J. Mater. Res. 11 (1996) 687.
26. M.O. Vsevolodovich, Silicate glass and binary silicate glasses, Handbook of Glass Data, Pt. A, Elsevier, New York, 1983.
27. H. Wakabayasi, Y. Shimazu, T. Furuta, T. Makino, Numerical simulation on melting behavior of an atomic layer irradiated by thermal radiation, Trans. Jpn. Mech. Eng. Ser. B 59 (1994) 2271 (in Japanese).
28. S. Kotake, S. Wakuri, Molecular dynamics study of heat conduction in solid materials, JSME Int. J. Ser. B 37 (1994) 103.