Atomistic simulation of the structural, thermodynamic, and elastic properties of Li2TiO3

Journal of Physical Chemistry C

Volumn 115, Issue 44, 2011, Pages 21874-21881

  Murphy, Samuel T ^a,b   Zeller, Philippe ^a   Chartier, Alain ^a   Van Brutzel, Laurent ^a  

^a DIF   (France)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; BREEDER BLANKETS; CERAMIC BREEDER MATERIALS; ELASTIC PROPERTIES; EMPIRICAL POTENTIALS; EXPERIMENTAL DATA; INTERMEDIATE TEMPERATURES; ON-THE-FLY; PLANE WAVE; PSEUDOPOTENTIALS; SMOOTHING PARAMETER; SPACE GROUPS; TIO;

BREEDER REACTORS; BREEDING BLANKETS; CERAMIC MATERIALS; DENSITY FUNCTIONAL THEORY; ELASTICITY; FUSION REACTORS; STRUCTURAL CERAMICS; TIME VARYING SYSTEMS; TITANIUM DIOXIDE;

LITHIUM;

EID: 80455126102     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp204678c     Document Type: Article

References (47)

1. Fasel, D.; Tran, M. Q. Fussion Eng. Des. 2005, 75, 1163-1168
2. Shultis, J. K.; Faw, R. E. Fundamentals of nuclear science and engineering; Marcel Dekker: New York, 2002; p 151.
3. Ihli, T.; Basu, T. K.; Giancarli, L. M.; Konishi, S.; Malang, S.; Najmabadi, F.; Nishio, S.; Raffray, A. R.; Rao, C. V. S.; Sagara, A.; Wu, Y. Fusion Eng. Des. 2008, 83, 912-919
4. Raffray, A. R.; Akiba, M.; Chuyanov, V.; Giancarli, L.; Malang, S. J. Nucl. Mater. 2002, 307, 21-30
5. Tiliks, J.; Kizane, G.; Vitins, A.; Vitins, G.; Meistars, J. Fusion Eng. Des. 2003, 69, 519-522
6. Zhang, L.; Wang, X.; Noguchi, H.; Yoshio, M.; Takada, K.; Sasaki, T. Electrochim. Acta 2004, 49, 3305-3311
7. Gierszewski, P. Fusion Eng. Des. 1998, 39, 739-743
8. Zaccari, N.; Aquaro, D. Fusion Eng. Des. 2008, 83, 1282-1286
9. Shah, R.; De Vita, A.; Payne, M. C. J. Phys.: Condens. Matter 1995, 7, 6981-6992
10. Pfeiffer, H.; Sanchez-Sanchez, J.; Alvarez, L. J. J. Nucl. Mater. 2000, 280, 295-303
11. Oda, T.; Tanaka, S. J. Nucl. Mater. 2009, 386, 1087-1090
12. Albrecht, S.; Onida, G.; Reining, L. Phys. Rev. B 1997, 55, 10278-10281
13. Duan, Y.; Sorescu, D. C. Phys. Rev. B 2009, 79, 14301-18
14. Zainullina, V. M.; Zhukov, V. P.; Denisova, T. A.; Maksimova, L. G. J. Struct. Chem. 2003, 44, 180-186
15. Padilla-Campos, L. J. Mol. Struct. (Theochem) 2002, 580, 101-105
16. Padilla-Campos, L. J. Mol. Struct. (Theochem) 2003, 621, 107-112
17. Vijayakumar, M.; Kerisit, S.; Yang, Z.; Graff, G. L.; Liu, J.; Sears, J. A.; Burton, S. D.; Rosso, K. M.; Hu, J. J. Phys. Chem. C 2009, 113, 20108-20116
18. Kerisit, S.; Rosso, K. M.; Yang, Z.; Liu, J. J. Phys. Chem. C 2010, 114, 19096-19107
19. Izquierdo, G.; West, A. R. Mater. Res. Bull. 1980, 4, 1655-1660
20. Kleykamp, H. Fusion Eng. Des. 2002, 61, 361-366
21. Hoshino, T.; Tanaka, S.; Makita, J.; Hashimoto, T. J. Nucl. Mater. 2007, 367, 1052-1056
22. Lang, A. Z. Anorg. Allg. Chem. 1966, 348, 246-256
23. Kataoka, K.; Takahashi, Y.; Kijima, N.; Nagai, H.; Akimoto, J.; Idemoto, Y.; Ohshima, K. Mater. Res. Bull. 2009, 44, 168-172
24. Tarakina, N. V.; Neder, R. B.; Denisova, T. A.; Maksimova, L. G.; Baklanova, Y. V.; Tyutyunnik, A. P.; Zubkov, V. G. Dalton Trans. 2010, 39, 8168-8176
25. Breger, J.; Jiang, M.; Dupre, N.; Meng, Y. S.; Shao-Horn, Y.; Ceder, G.; Grey, C. P. J. Solid State Chem. 2005, 178, 2575-2585
26. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045-1097
27. Clark, S.; Segall, M.; Pickard, C.; Hasnip, P.; Refson, K.; Payne, M. Z. Kristallogr. 2005, 220, 567-570
28. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079
29. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
30. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895
31. Born, M.; Mayer, J. Z. Phys. 1932, 75, 1-18
32. Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239-244
33. Kerisit, S.; Deskius, N. A.; Rosso, K. M.; Dupuis, M. J. J. Phys. Chem. C 2008, 112, 7678-7688
34. Gale, J.; Rohl, A. L. J. Mol. Simul. 2003, 29, 291-341
35. Hull, S.; Farley, T. W. D.; Hayes, W.; Hutchings, M. T. J. Nucl. Mater. 1988, 160, 125-134
36. Bokhimi, X.; Morales, A.; Pedraza, F. J. Solid State Chem. 2002, 169, 176-181
37. Isaak, D. G.; Carnes, J. D.; Anderson, O. L.; Cynn, H.; Hake, E. Phys. Chem. Miner. 1998, 26, 31-43
38. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. J. Am. Chem. Soc. 1987, 109, 3639-3646
39. Chase, M. W., Jr.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. NIST JANAF thermochemical tables 1985; National Institute of Standards and Technology: Gaithersburg, MD, 1986.
40. Delley, B. J. Phys. Chem. A 2006, 110, 13632-13639
41. Islam, M. M.; Bredow, T.; Minot, C. J. Phys. Chem. B 2006, 110, 9413-9420
42. Nye, J. F. Physical properties of Crystals; Oxford University Press: New York, 1957; pp 140-141.
43. Tang, T.; Luo, D.-L. J. At. Mol. Sci. 2010, 1, 185-200
44. Li, X.-F.; Chen, X.-R.; Meng, C.-M.; Ji, G.-F. Solid State Commun. 2006, 139, 197
45. Billone, M. C.; Kupperman, D. S. J. Nucl. Mater. 1986, 141, 282-288
46. Donato, A. Fusion Eng. Des. 1998, 38, 369-392
47. Accelrys. MATERIALS STUDIO; http://accelrys.com (accessed 2011).