A theoretical study of intrinsic point defects and defect clusters in magnesium aluminate spinel

Journal of Physics Condensed Matter

Volumn 21, Issue 27, 2009, Pages

  Gilbert, C A ^a   Smith, R ^a   Kenny, S D ^a   Murphy, S T ^b   Grimes, R W ^b   Ball, J A ^b  

^a LOUGHBOROUGH UNIVERSITY   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AL PAIRS; ANTI-SITE DEFECT; COLLISION CASCADE; DEFECT CLUSTER; EMPIRICAL POTENTIALS; FIRST-PRINCIPLE; FIXED CHARGES; FORMATION ENERGIES; INTERSTITIALS; INTRINSIC POINT DEFECTS; MAGNESIUM ALUMINATE SPINEL; RELATIVE STABILITIES; SMALL CLUSTERS; STRUCTURE AND ENERGETICS; SUPER CELL; THEORETICAL STUDY;

ALUMINUM; DENSITY FUNCTIONAL THEORY; MAGNESIUM; MOLECULAR VIBRATIONS; POINT DEFECTS; VACANCIES; WEAR RESISTANCE;

DEFECTS;

EID: 67651159180     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/27/275406     Document Type: Article

References (22)

1. Smith R, Bacorisen D, Uberuaga B P, Sickafus K E, Ball J A and Grimes R W 2005 J. Phys.: Condens. Matter 17 875
2. Bacorisen D, Smith R, Uberuaga B P, Sickafus K E, Ball J A and Grimes R W 2006 Phys. Rev. B 74 214105
3. Uberuaga B P, Bacorisen D, Smith R, Ball J A, Grimes R W, Volter A F and Sickafus K E 2007 Phys. Rev. B 75 104116
4. Sickafus K E, Larson A C, Yu N, Nastasi M, Hollenberg G W, Garner F A and Bradt R 1995 J. Nucl. Mater. 219 128
5. Bordes N, Wang L M, Ewing R and Sickafus K E 1995 J. Mater. Res. 10 981
6. Ishimaru M, Afanasyev-Charkin I V and Sickafus K E 2000 Appl. Phys. Lett. 76 2556
7. Yu N, Sickafus K E and Nastasi M 1994 Phil. Mag. Lett. 70 235
8. Warren M T, Dove M T and Redfern S A T 2000 J. Phys.: Condens. Matter 12 L43
9. Ball J A, Pirzada M, Grimes R W, Zacate M O, Price D W and Uberuaga B P 2005 J. Phys.: Condens. Matter 17 7621
10. Moriwake H, Tanaka I, Oba F, Koyama Y and Adachi H 2002 Phys. Rev. B 65 153103
11. Gilbert C A, Kenny S D, Smith R and Sanville E 2007 Phys. Rev. B 76 184103
12. Kenny S D, Horsfield A P and Fujitani H 2000 Phys. Rev. B 62 4899
13. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
14. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
15. Goedecker S, Teter M and Hutter J 1996 Phys. Rev. B 54 1703
16. Hartwigsen C, Goedecker S and Hutter J 1998 Phys. Rev. B 58 3641
17. Gupta R P 2006 J. Nucl. Mater. 358 35
18. Saunders V R, Dovesi R, Roetti C, Orlando R, Zicovich-Wilson C M, Harrison N M, Doll K, Civalleri B, Bush I and D'Arco P et al 2003 CRYSTAL2003 User's Manual (University of Torino)
19. Sickafus K E, Mills J M and Grimes N W 1999 J. Am. Ceram. Soc. 82 3279
20. Buckingham R A 1938 Proc. R. Soc. A 168 264
21. Ball J A, Murphy S T, Grimes R W, Bacorisen D, Smith R, Uberuaga B P and Sickafus K E 2008 Solid State Sci. 10 717
22. Kröger F A 1974 The Chemistry of Imperfect Crystals (Amsterdam: North-Holland)