Simulation of crack propagation in alumina with ab initio based polarizable force field

Journal of Chemical Physics

Volumn 136, Issue 8, 2012, Pages

  Hocker, Stephen ^a   Beck, Philipp ^a   Schmauder, Siegfried ^a   Roth, Johannes ^a   Trebin, Hans Rainer ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMIC INTERACTIONS; FORCE FIELDS; INTERATOMIC FORCES; OXYGEN ATOM; POLARIZABILITIES; POLARIZABLE FORCE FIELD;

ALUMINA; CRACK PROPAGATION;

ALUMINUM;

EID: 84857846549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3685900     Document Type: Article

References (41)

1. C.-K. Loong, J. Eur. Ceram. Soc. 19, 2241 (1999). 10.1016/S0955-2219(99) 00110-7 (Pubitemid 30534999)
2. H. Matsuo, M. Mitsuhara, K. Ikeda, S. Hata, and H. Nakashima, Int. J. Fatigue 32, 592 (2010). 10.1016/j.ijfatigue.2009.06.006
3. A. G. Evans, M. C. Lu, S. Schmauder, and M. Rhle, Acta Metall. 34, 1643 (1986). 10.1016/0001-6160(86)90110-0 (Pubitemid 16609661)
4. A. G. Marinopoulos, S. Nufer, and C. Elssser, Phys. Rev. B 63, 165112 (2001). 10.1103/PhysRevB.63.165112
5. W. Zhang and J. R. Smith, Phys. Rev. Lett. 85, 3225 (2000). 10.1103/PhysRevLett.85.3225
6. W. Zhang and J. R. Smith, Phys. Rev. B 61, 16883 (2000). 10.1103/PhysRevB.61.16883
7. S. V. Eremeev, S. Schmauder, S. Hocker, and S. E. Kulkova, Physica B 404, 2065 (2009). 10.1016/j.physb.2009.03.043
8. P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino, J. Appl. Phys. 103, 083504 (2008). 10.1063/1.2901171 (Pubitemid 351623526)
9. S. Blonski and S. H. Garofalini, Surf. Sci. 295, 263 (1993). 10.1016/0039-6028(93)90202-U (Pubitemid 23708868)
10. C. T. Bodur, J. Chang, and A. S. Argon, J. Eur. Ceram. Soc. 25, 1431 (2005). 10.1016/j.jeurceramsoc.2005.01.022
11. V. Van Hoang, Phys. Rev. B 70, 134204 (2004). 10.1103/PhysRevB.70.134204 (Pubitemid 40021833)
12. J. Sun, T. Stirner, and A. Matthews, Surf. Sci. 601, 1358 (2007). 10.1016/j.susc.2006.12.091 (Pubitemid 46275836)
13. W. Wunderlich and H. Awaji, Mater. Des. 22, 53 (2001). 10.1016/S0261-3069(00)00044-3
14. P. Tangney and S. Scandolo, J. Chem. Phys. 117, 8898 (2002). 10.1063/1.1513312 (Pubitemid 35457595)
15. J. R. Kermode, S. Cereda, P. Tangney, and A. De Vita, J. Chem. Phys. 133, 094102 (2010). 10.1063/1.3475565
16. P. Beck, P. Brommer, J. Roth, and H.-R. Trebin, J. Chem. Phys. 135, 234512 (2011). 10.1063/1.3668603
17. D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999). 10.1063/1.478738
18. P. Brommer and F. Ghler, Modell. Simul. Mater. Sci. Eng. 15, 295 (2007), see http://www.itap.physik.uni-stuttgart.de/~imd/potfit/. 10.1088/0965-0393/15/ 3/008 (Pubitemid 46553666)
19. F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994). 10.1209/0295-5075/26/8/005
20. J. Stadler, R. Mikulla, and H.-R. Trebin, Int. J. Mod. Phys. C 8, 1131 (1997), see http://www.itap.physik.uni-stuttgart.de/~imd/. 10.1142/ S0129183197000990
21. A. J. Rowley, P. Jemmer, M. Wilson, and P. A. Madden, J. Chem. Phys. 108, 10209 (1998). 10.1063/1.476481
22. D. Fincham, Mol. Simul. 13, 1 (1994). 10.1080/08927029408022180
23. P. Brommer, P. Beck, A. Chatzopoulos, F. Ghler, J. Roth, and H.-R. Trebin, J. Chem. Phys. 132, 194109 (2010). 10.1063/1.3396084
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
25. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
26. A. Corona, M. Marchesi, C. Martini, and S. Ridella, ACM Trans. Math. Softw. 13, 262 (1987). 10.1145/29380.29864 (Pubitemid 18519916)
27. M. J. D. Powell, Comput. J. 7, 303 (1965).
28. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
29. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
30. P. Villars and L. D. Calvert, Pearsons Handbook of Crystallographic Data for Intermetallic Phases, 2nd ed. (ASM International, Materials Park, OH, 1991), Vol. I, p. 970.
31. CRC Handbook of Chemistry and Physics, edited by, R. C. Weast, (CRC, Boca Raton, FL, 1983).
32. D. J. Siegel, L. G. Hector Jr., and J. B. Adams, Phys. Rev. B 67, 092105 (2003). 10.1103/PhysRevB.67.092105
33. J. Sun, T. Stirner, and A. Matthews, Surf. Coat. Technol. 201, 4205 (2006). 10.1016/j.surfcoat.2006.08.061 (Pubitemid 44783156)
34. W. C. Mackrodt, R. J. Davey, S. N. Black, and R. Docherty, J. Cryst. Growth 80, 441 (1987). 10.1016/0022-0248(87)90093-5
35. I. Manassidis, A. De Vita, and M. J. Gillan, Surf. Sci. Lett. 285, L517 (1993). 10.1016/0039-6028(93)90423-H
36. H. P. Pinto, R. M. Nieminen, and S. D. Elliot, Phys. Rev. B 70, 125402 (2004). 10.1103/PhysRevB.70.125402
37. T. Rog, K. Murzyn, K. Hinsen, and G. R. Kneller, J. Comput. Chem. 24, 657 (2003). 10.1002/jcc.10243
38. Z. Lodziana and K. Parlinski, Phys. Rev. B 67, 174106 (2003). 10.1103/PhysRevB.67.174106
39. K. J. Morrissey and C. B. Carter, J. Am. Ceram. Soc. 67, 292 (1984). 10.1111/j.1151-2916.1984.tb18851.x
40. R. Thomson, C. Hsieh, and V. Rana, J. Appl. Phys. 42, 3154 (1970). 10.1063/1.1660699
41. See http://www.visus.uni-stuttgart.de/megamol/ for MegaMol.