Theoretical investigation of {110} generalized stacking faults and their relation to dislocation behavior in perovskite oxides

Acta Materialia

Volumn 58, Issue 18, 2010, Pages 6072-6079

  Hirel, P ^a,b   Marton, P ^a,b   Mrovec, M ^a,b   Elsasser C ^a,b  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^b FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

Author keywords

Atomistic simulations; Dislocations; Perovskite oxides; Stacking fault defects; Strontium titanate

Indexed keywords

BARIUM COMPOUNDS; CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; DISLOCATIONS (CRYSTALS); PEROVSKITE; STRONTIUM TITANATES;

ATOMISTIC SIMULATIONS; DISSOCIATED DISLOCATIONS; DISSOCIATION MECHANISMS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GENERALIZED STACKING FAULT ENERGIES; GENERALIZED STACKING FAULTS; PEROVSKITE OXIDES; THEORETICAL INVESTIGATIONS;

STACKING FAULTS;

EID: 79551637009     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2010.07.025     Document Type: Article

References (60)

1. Setter N, Waser R. Acta Mater 2000;48:151.
2. Shaw TM, Trolier-McKinstry S, McIntyre PC. Ann Rev Mater Sci 2000;30:263.
3. Wilk GD, Wallace RM, Anthony JM. J Appl Phys 2001;89:5243.
4. Waser R, editor. Nanoelectronics and information technology: advanced electronic materials and novel devices. Weinheim: Wiley-VCH; 2003.
5. McKee RA, Walker FJ, Chisholm MF. Phys Rev Lett 1998;81:3014.
6. Pan F, Olaya D, Price JC, Rogers CT. Appl Phys Lett 2004;84:1573.
7. Brunner D, Taeri-Baghbadrani S, Sigle W, Rühle M. J Am Ceram Soc 2001;84:1161.
8. Gumbsch P, Taeri-Baghbadrani S, Brunner D, Sigle W, Rühle M. Phys Rev Lett 2001;87:085505.
9. Zhang Z, Sigle W, Kurtz W, Rühle M. Phys Rev B 2002;66:214112.
10. Zhang Z, Sigle W, Rühle M. Phys Rev B 2002;66:094108.
11. Zhang Z, Sigle W, Kurtz W. Phys Rev B 2004;69:144103.
12. Taeri S, Brunner D, Sigle W, Rühle M. Z Metallkd 2004;95:1.
13. Sigle W, Sarbu C, Brunner D, Rühle M. Philos Mag 2006;86:4809.
14. Castillo-Rodríguez M, Sigle W. Scripta Mater 2010;62:270.
15. Alpay S, Misirlioglu I, Nagarajan V, Ramesh R. Appl Phys Lett 2004;85:2044.
16. Szot K, Speier W, Bihlmayer G, Waser R. Nat Mater 2006;5:312.
17. Vitek V. Philos Mag 1968;18:773.
18. Vitek V, Paidar V. In: Hirth JP, editor. Dislocations in solids, vol. 14. Amsterdam: North Holland; 2008. p. 441.
19. Wang Y, Poirier J-P, Liebermann R. Phys Chem Miner 1989;16:630.
20. Besson P, Poirier J, Price G. Phys Chem Miner 1996;23:337.
21. Matsunaga T, Saka H. Philos Mag Lett 2000;80:597.
22. Lin M-H, Lu H-Y. Mater Sci Eng A 2002;333:41.
23. Mao Z, Knowles K. Philos Mag A 1996;73:699.
24. Ferré D, Carrez P, Cordier P. Phys Rev B 2008;77:014106.
25. Hohenberg P, Kohn W. Phys Rev 1964;136:864.
26. Kohn W, Sham L. Phys Rev 1965;140:1133.
27. Kresse G, Hafner J. Phys Rev B 1993;47:558.
28. Kresse G, Hafner J. Phys Rev B 1994;49:14251.
29. Kresse G, Furthmüller J. Phys Rev B 1996;54:11169.
30. Kresse G, Furthmüller J. Comput Mater Sci 1996;6:15.
31. Monkhorst H, Pack J. Phys Rev B 1976;13:5188.
32. Vanderbilt D. Phys Rev B 1990;41:7892.
33. Kresse G, Hafner J. J Phys: Condens Matter 1994;6:8245.
34. Perdew J, Zunger A. Phys Rev B 1981;23:5048.
35. Perdew J, Chevary J, Vosko S, Jackson K, Pederson M, Singh D, et al. Phys Rev B 1992;46:6671.
36. Gale J. Philos Mag B 1996;73:3.
37. Gale J. J Chem Soc, Faraday Trans 1997;93:629.
38. Gale J, Rohl A. Mol Simul 2003;29:291.
39. Thomas B, Marks N, Begg BD. Nucl Instrum Methods Phys Res B 2005;228:288.
40. Akhtar M, Akhtar Z-U-N, Jackson R, Catlow C. J Am Ceram Soc 1995;78:421.
41. Sepliarsky M, Asthagiri A, Phillpot S, Stachiotti M, Migoni R. Curr Opin Solid State Mater Sci 2005;9:107.
42. Shimada T, Wakahara K, Umeno Y, Kitamura T. J Phys: Condens Matter 2008;20:325225.
43. Kitamura T, Umeno Y, Shang F, Shimada T, Wakahara K. J Solid Mech Mater Eng 2007;1:1423.
44. Brous J, Fankuchen I, Banks E. Acta Cryst 1953;6:67.
45. Erdman N, Poeppelmeier K, Asta M, Warschkow O, Ellis D, Marks L. Nature 2002;419:55.
46. Piskunov S, Heifets E, Eglitis R, Borstel G. Comput Mater Sci 2004;29:165.
47. Wycoff R. Crystal structures. New York: Interscience; 1965.
48. Colson T, Spencer M, Yarovsky I. Comput Mater Sci 2005;34:157.
49. Nelmes R, Kuhs W. Solid State Commun 1985;54:721.
50. Hosseini S, Movlarooy T, Kompany A. Physica B 2007;391:316.
51. Umeno Y, Meyer B, Elsässer C, Gumbsch P. Phys Rev B 2006;74:060101.
52. Kuroiwa Y, Aoyagi S, Sawada A, Harada J, Nishibori E, Takata M, et al. Phys Rev Lett 2001;87:217601.
53. Liu Y, Xu G, Song C, Ren Z, Han G, Zheng Y. Mater Sci Eng A 2008;472:269.
54. Suchanicz J, Wojcik K. Mater Sci Eng B 2003;104:31.
55. Wu Z, Cohen RE, Singh DJ. Phys Rev B 2004;70:104112.
56. Momma K, Izumi F. J Appl Crystallogr 2008;41:653.
57. Jaffe B, Cook Jr W, Jaffe H. Piezoelectric ceramics. London and New York: Academic Press, 1971.
58. Benedek N, Chua A-S, Elsässer C, Sutton A, Finnis M. Phys Rev B 2008;78:064110.
59. Hirth J, Lothe J. Theory of dislocations. New York: McGraw-Hill; 1968.
60. Cockayne D, Vitek V. Phys Status Solidi 1974;65:751