Crystalline and electronic structures of lithium silicates: A density functional theory study

Journal of Nuclear Materials

Volumn 420, Issue 1-3, 2012, Pages 31-38

  Tang, Tao ^a,b   Chen, Piheng ^a   Luo, Wenhua ^a   Luo, Deli ^a   Wang, Yu ^b  

^a SCIENCE AND TECHNOLOGY ON SURFACE PHYSICS AND CHEMISTRY LABORATORY   (China)

^b HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BAND GAPS; COVALENCIES; DENSITY OF STATE; DEUTERIUM-TRITIUM; ELECTRON DISTRIBUTIONS; LITHIUM SILICATES; NUCLEAR FUSION; ORBITAL ELECTRONS; PLANE WAVE; PSEUDOPOTENTIALS; STRUCTURE PARAMETER; TRITIUM BREEDING MATERIALS; VALENCE ELECTRON;

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DEUTERIUM; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FUSION REACTORS; SEMICONDUCTING SILICON COMPOUNDS; SILICATES; TRITIUM;

LITHIUM;

EID: 80053973316     PISSN: 00223115     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jnucmat.2011.08.040     Document Type: Article

References (48)

1. C.E. Johnson J. Nucl. Mater. 179-181 1991 42
2. C.E. Johnson Ceramics Int. 17 1991 253
3. C.E. Johnson J. Nucl. Mater. 270 1999 212 220
4. N. Roux, G. Hollenberg, and C. Johnson Fusion Eng. Des. 27 1995 154
5. Y. Ishii, Y. Morii, and R.M. Nicklow Physica B 213-214 1995 436
6. T. Terai, H. Mohri, and Y. Takahashi J. Nucl. Mater. 178-181 1991 808
7. C. Alvani, P.L. Carconi, and S. Casadio J. Nucl. Mater. 289 2001 303
8. T. Kinjyo, and M. Nishikawa Fusion Eng. Des. 83 4 2008 580
9. A. La Barbera, B. Riccardi, and A. Donato Fusion Eng. Des. 294 2001 223
10. S. Beloglazov, M. Nishikawa b, and M. Glugla J. Nucl. Mater. 329-333 2004 1274
11. S. Akahori, E. Tega, and Y. Morimoto J. Radioanaly. Nucl. Chem. 255 2003 257
12. T. Kinjyo, M. Nishikawa, and M. Enoeda J. Nucl. Mater. 367-370 2007 1361
13. Y.W. Rhee, J.H. Yang, and K.S. Kim Thermochim. Acta 455 2007 86
14. Y. Nishikawa, M. Oyaidzu, and A. Yoshikawa J. Nucl. Mater. 367-370 2007 1371
15. M. Nishikawa, T. Kinjyo, and Y. Nishida J. Nucl. Mater. 325 2004 87
16. T. Kinjyo, M. Nishikawa, and N. Yamashita Fusion Eng. Des. 82 2007 2147
17. K. Hashimoto, M. Nishikawa, and N. Nakashima Fusion Eng. Des. 61-62 2002 375
18. A. Shluger, and N. Itoh J. Phys.: Condens. Matter. 2 1990 4119
19. H. Tanigawa, and S. Tanaka J. Nucl. Mater. 307-311 2002 1446
20. R. Dovesi, and C. Roetti Chem. Phys. 156 1 1991 11
21. A. Lichanot, and M. Gelize J. Phys. Chem. Solids 52 9 1991 1155
22. A. Devita, and M.J. Gillan Phys. Rev. Lett. 68 22 1992 3319
23. A. Sutjianto, S.W. Tam, and R. Pandey J. Nucl. Mater. 219 1995 250
24. R. Shah, A. De Vita, and M.C. Payne J. Phys.: Condens. Matter. 7 1995 6981
25. P. Sony, and A. Shukla Phys. Rev. B 77 2008 075130
26. L. Padilla-Campos J. Mol. Struct. (Theochem) 580 2002 101
27. L. Padilla-Campos J. Mol. Struct. (Theochem) 621 2003 107
28. T. Nakazawa, K. Yokoyama, and K. Noda J. Nucl. Mater. 258 1998 571
29. T. Nakazawa J. Nucl. Mater. 279 2-3 2000 201
30. T. Nakazawa J. Nucl. Mater. 297 1 2001 69
31. W.Y. Ching, Y.P. Li, and B.W. Veal Phys. Rev. B 32 1995 1203
32. K. Munakata, and Y. Yokoyama J. Nucl. Sci. Technol. 38 2001 915
33. H. Völlenkle, Z. Kristallogr. 154 (1981) 77.
34. H. Völlenkle, A. Wittmann, and H. Nowtony Monatsh. Chem. 99 1968 1360
35. D. Tranqui, R.D. Shannon, and H.-Y. Chen Acta Cryst., B 35 1979 2479
36. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
37. W. Kohn, and L.S. Sham Phys. Rev. A 140 1965 1133
38. M.C. Payne, M.P. Teter, and D.C. Allan Rev. Mod. Phys. 64 1992 1045
39. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
40. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
41. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
42. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
43. D. Vanderbilt Phys. Rev. B 41 1990 7892
44. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 16 1977 1748
45. B.G. Pfrommer, M. Cote, and S.G. Louie J. Comput. Phys. 131 1997 133
46. Y. Duan, and D.C. Sorescu Phys. Rev. B 79 2009 014301
47. L. Fast, J.M. Wills, B. Johansson, and O. Eriksson Phys. Rev. B 51 1995 17431
48. P. SÖderlind, O. Eriksson, J.M. Wills, and A.M. Boring Phys. Rev. B 48 1993 5844