A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2

Journal of Physical Chemistry B

Volumn 110, Issue 23, 2006, Pages 11454-11460

  Heaton, Robert J ^a   Brookes, Richard ^a   Madden, Paul A ^a   Salanne, Mathieu ^a   Simon, Christian ^a   Turq, Pierre ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONIC STRUCTURE; IONS; MATHEMATICAL MODELS; POLARIZATION;

FIRST PRINCIPLES; INTERACTION POTENTIAL; MANY-BODY INTERACTIONS; POLARIZABLE POTENTIAL;

BERYLLIUM COMPOUNDS;

EID: 33745685029     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061000+     Document Type: Article

References (36)

1. Müller, U. Inorganic Structural Chemistry; Wiley: Chichester, 1993.
2. Wright, A. C.; Clare, A. G.; Etherington, G. E.; Sinclair, R. N.; Brawer, S. A.; Weber, M. J. J. Non-Cryst. Solids 1989, 111, 139.
3. Saika-Voivod, I.; Sciortino, F.; Poole, P. H. Phys. Rev. E 2004, 69, 041503.
4. Cantor, S.; Ward, W. T.; Moynihan, C. T. J. Chem. Phys. 1969, 50, 2874.
5. Haubenreich, P. N.; Engel, J. R. Nucl. Appl. Technol. 1970, 8, 118.
6. Sahin, S.; Ubeyli, M. Energy Convers. Manage. 2005, 46, 3185.
7. Robbins, G. D.; Braunstein, J. Molten Salt Reactor Program, Semiannual Progress Report, ORNL-4449, Oak Ridge National Laboratory, Oak Ridge, TN, 1969-1970.
8. Madden, P. A.; Wilson, M. Chem. Soc. Rev. 1996, 25, 339.
9. Tosi, M. P.; Price, D. L.; Saboungi, M.-L. Annu. Rev. Phys. Chem. 1973, 44, 173.
10. Rovere, M.; Tosi, M. P. Rep. Prog. Phys. 1986, 49, 1001.
11. Hutchinson, F.; Wilson, M.; Madden, P. A. Mol. Phys. 2001, 99, 811.
12. Okamoto, Y.; Madden, P. A. J. Nucl. Mater. 2005, 344, 109.
13. Glover, W. J.; Madden, P. A. J. Chem. Phys. 2004, 121, 7293.
14. Aguado, A.; Bernasconi, L.; Jahn, S.; Madden, P. A. Faraday Discuss. 2003, 124, 171.
15. Aguado, A.; Madden, P. A. Phys. Rev. B 2004, 70, 245103.
16. Rahman, A.; Fowler, R. H.; Narten, A. H. J. Chem. Phys. 1972, 57, 3010.
17. Brawer, S. A.; Weber, M. J. J. Chem. Phys. 1981, 75, 3516, 3522.
18. Hemmati, M.; Moynihan, C. T.; Angell, C. A. J. Chem. Phys. 2001, 115, 6663.
19. Madden, P. A.; Wilson, M. J. Phys.: Condens. Matt. 2000, 12, A95.
20. Madden, P. A.; Heaton, R. J.; Aguado, A.; Jahn, S. J. Mol. Struct. (THEOCHEM), to be published.
21. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matt. 2002, 14, 2717.
22. Perdew, J. P. Phys. Rev. B 1992, 45, 13244.
23. Rowley, A. J.; Jemmer, P.; Wilson, M.; Madden, P. A. J. Chem. Phys. 1998, 108, 10209.
24. Becke, A. D.: Johnson, E. R. J. Chem. Phys. 2005, 123, 154101 and references therein.
25. Dent, A.; Madden, P. A.; Wilson, M. Solid State Ionics 2004, 167, 73.
26. Aguado, A.; Madden, P. A. J. Chem. Phys. 2003, 119, 1411.
27. Vaslow, F.; Narten, A. H. J. Chem. Phys. 1973, 59, 4949.
28. International Tables for X-ray Crystallography; Wilson, A. J. C., Ed.; Kluwer: Dordrecht, The Netherlands, 1992.
29. Saika-Voivod, I.; Sciortino, F.; Poole, P. H. Philos. Mag. 2004, 84, 1437;
30. Nature 2001, 412, 6846.
31. Boulard, B.; Kieffer, J.; Phifer, C. C.; Angell, C. A. J. Non-Cryst. Solids 1992, 140, 350.
32. Caillol, J. M.; Levesque, D.; Weiss, J.-J. J. Chem. Phys. 1989, 91, 5544, 5555.
33. Gray-Weale, A.; Madden, P. A.; Wilson, M. J. Chem. Phys. 2000, 113, 6782.
34. Wilson, M.; Madden, P. A.; Hemmati, M.; Angell, C. A. Phys. Rev. Lett. 1996, 77, 4023.
35. Galeener, F. L.; Leadbetter, A. J.; Stringfellow, M. W. Phys. Rev. B 1983, 27, 1052.
36. Tang, K. T.; Toennies, J. P. J. Chem. Phys. 1984, 80, 3726.