Embedded cluster model: Application to molecular crystals

Materials Research Society Symposium - Proceedings

Volumn 800, Issue , 2003, Pages 211-222

  Kuklja, Maija M ^a   Zerilli, Frank J ^b   Sushko, Peter ^c  

^a NATIONAL SCIENCE FOUNDATION   (United States)

^b NAVAL SURFACE WARFARE CENTER   (United States)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; CRYSTAL STRUCTURE; DETONATION; ELECTRONIC STRUCTURE; EQUATIONS OF STATE OF SOLIDS; EXPLOSIVES; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

EMBEDED CLUSTER MODEL; HYDROSTATIC COMPRESSION; MOLECULAER CRYSTALS; QUANTUM CLUSTERS;

CRYSTALLINE MATERIALS;

EID: 2442430316     PISSN: 02729172     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1557/proc-800-aa6.2     Document Type: Conference Paper

References (34)

1. M.M.Kuklja, E.V.Stefanovich, A.B.Kunz, J. of Chem. Phys., 112, 3417 (2000).
2. M.M.Kuklja and A.B.Kunz, J. Phys. Chem. Solids 61, 35 (2000).
3. M.M.Kuklja and A.B.Kunz, J. Phys. Chem. B 103, 8427 (1999).
4. M.M.Kuklja and A.B.Kunz, J.Appl. Phys. 87, 2215 (2000).
5. M.M.Kuklja and A.B.Kunz, J.Appl. Phys. 86, 4428 (1999).
6. M.M.Kuklja and A.B.Kunz, An effect of hydrostatic compression on defects in energetic materials: ab initio modeling, in Multiscale Modelling of Materials, edited by V.V.Bulatov, T.D.Rubia, R.Pjillips, E.Kaxiras, N.Ghoniem, Materials Research Society Symposium Proceedings, 538, 347-352 (1999).
7. M.M.Kuklja, A.B. Kunz, J.Appl. Phys. 89, 4962 (2001).
8. M.M.Kuklja and A.B.Kunz, AIP Conference Proceedings 505, 401 (2000).
9. M.M.Kuklja, B.P.Aduev, E.D.Aluker, V.I.Krasheninin, A.G.Krechetov, and A.Yu.Mitrofanov, J.Appl. Phys. 89, 4156 (2001).
10. M.M.Kuklja, Applied Physics A-Materials Science and Processing 76 (3), 359-366 (2003).
11. M.M.Kuklja, J. Phys. Chem. B 105, 10 159 (2001).
12. S.N.Rashkeev, M.M.Kuklja, and F.J.Zerilli, Appl. Phys. Lett. 82, 1371 (2003).
13. M.M.Kuklja, F.J.Zerilli, and S.M.Peiris, J. Chem. Phys. 118, 11073 (2003).
14. F. J. Zerilli and M. M. Kuklja, "Ab-initio 0 K Isotherm for Organic Molecular Crystals", American Physical Society 2003 Topical Conference on Shock Compression of Condensed Matter, Portland, Oregon, July 20-25, 2003
15. F.J.Zerilli and M.M.Kuklja, paper in preparation.
16. P.V.Sushko, A.L.Shluger, and C.R.A.Catlow, Surface Sci., 450, 153 (2000).
17. P.V.Sushko, A.L.Shluger, R.C.Baetzold, and C.R.A.Catlow,J.Phys.: Condens. Matter, 12, 8257 (2000).
18. U.Bemm, H.Östmark, Acta Cryst. C54, 1997-1999 (1998).
19. D.R.Hartree, Proc. Cambridge Philos. Soc., 24, 89 (1928).
20. V.Fock, Z.Phys. 61, 126 (1930).
21. V.B.Sulimov, P.V.Sushko, A.H. Edwards, A.L. Shluger, A.M. Stoneham, Phys. Rev. B 66, 024108 (2002)
22. R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M Harrison, R. Orlando, and E. Aprà, in CRYSTAL95 User's Manual (University of Torino, Torino, 1996).
23. Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G.,. Robb M.A,. Cheeseman J.R, Keith T.A., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Cioslowski J., Stefanov B.B, Nanayakkara A., Challacombe M., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomperts R., Martin R.L., Fox D.J.,. Binkley J.S, Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzalez C, Pople J.A, in Gaussian 94 (Revision D.I), Gaussian Inc., Pittsburgh, Pennsylvania (1995).
24. M.D.Towler, A. Zupan and M.Causà, Comp. Phys. Commun. 98, 181 (1996).
25. D.C. Sorescu, J. A. Boatz, D. L. Thompson, J. Phys. Chem. A 105, 5010 (2001).
26. A.J.Pertsin, A.I.Kitaigorodsky, in The Atom-Atom Potential Method, Applications to Organic Molecular Solids; (Springre-Verlag: Berlin, Germany) 1987.
27. nd ed. (Cambridge University Press, Cambridge, 1992).
28. R. Gilardi, Naval Research Laboratory (private communications, 2001).
29. J. R. Kolb and H. F. Rizzo, Propellents and Explosives 4, 10-16 (1979).
30. S. M. Peins, C. P. Wong, F. J. Zerilli, submitted to J. Chem. Phys.
31. M.M.Kuklja and A.B.Kunz, unpublished results.
32. S. Peiris and J. Gump, private Communications.
33. E.J.Reed, J.D.Joannopoulos, L.E.Fried, Phys. Rev. B., 62, 16500 (2000).
34. C.J.Wu, L.H.Yang, L.E.Fried, Phys. Rev. B., 67, 235101 (2003).