Peierls-Nabarro modelling of dislocations in MgO from ambient pressure to 100 GPa

Modelling and Simulation in Materials Science and Engineering

Volumn 17, Issue 3, 2009, Pages

  Carrez, Philippe ^a   Ferré, Denise ^a   Cordier, Patrick ^a  

^a UNIV LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; STACKING FAULTS;

AMBIENT CONDITIONS; AMBIENT PRESSURES; DOMINANT SLIP SYSTEM; FIRST-PRINCIPLES CALCULATION; FUNCTION OF PRESSURE; GENERALIZED STACKING FAULTS; PEIERLS-NABARRO MODEL; PRESSURE INCREASE;

MAGNESIA;

EID: 63749121146     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/17/3/035010     Document Type: Article

References (53)

1. Appel F and Wielke B 1985 Low temperature deformation of impure MgO single crystals Mater. Sci. Eng. 73 97-103
2. Barron T H K and Klein M L 1965 Second-order elastic constants of a solid under stress Proc. Phys. Soc. 85 523-32
3. Barthel C 1984 Plastiche anisotropie von Bleisulfid und magnesiumoxid PhD Thesis University of Gottingen
4. Blöchl P E 1994 Projector agmented-wave method Phys. Rev. B 50 17953-79
5. Bulatov V V and Kaxiras E 1997 Semidiscrete variational Peierls framework for dislocation core properties Phys. Rev. Lett. 78 4221-4
6. 4 ringwoodite: insights from numerical modelling Eur. J. Mineral. 18 149-60
7. 3 minerals Nature 446 68-70
8. Christian J W and Vitek V 1970 Dislocations and stacking faults Rep. Prog. Phys. 33 307-411
9. Durinck J, Carrez P and Cordier P 2007 Application of the Peierls-Nabarro model to dislocations in forsterite Eur. J. Mineral. 19 631-9
10. 3 perovskite at 30 GPa based on the Peierls-Nabarro model Phys. Earth Planet. Inter. 163 283-91
11. 3 with the Peierls-Nabarro model Phys. Rev. B 77 014106
12. Foitzik A, Skrotzki W and Haasen P 1989 Correlation between microstructure, dislocation dissociation and plastic anisotropy in ionic crystals Mater. Sci. Eng. A 113 399-407
13. Gaillard Y, Tromas C and Woirgard J 2006 Quantitative analysis of dislocation pile-ups nucleated during nanoindentation in MgO Acta Mater. 54 1409-17
14. Gale J D and Rohl A L 2003 The General Utility Lattice Program (GULP) Mol. Simul. 29 291-341
15. Haasen P, Barthel C and Suzuki T 1985 Choice of slip system and Peierls stresses in the NaCl structure Dislocations in Solids ed H Suzuki et al (Tokyo: University of Tokyo Press) pp 455-62
16. 0.2O) J. Geophys. Res. 108 2154
17. Hirth J P and Lothe J 1982 Theory of Dislocations (New York: Wiley)
18. Joos B, Ren Q and Duesbery M S 1994 Peierls-Nabarro model of dislocations in silicon with generalized stacking-fault restoring forces Phys. Rev. B 50 5890-8
19. Joos B and Zhou J 2001 The Peierls-Nabarro model and the mobility of the dislocation line Phil. Mag. A 81 1329-40
20. Karato S 1998 Some remarks on the origin of seismic anisotropy in the D″ layer Earth Planets Space 50 1019-28
21. Karki B B, Stixrude L, Clark S J, Warren M C, Ackland G J and Crain J 1997 Structure and elasticity of MgO at high pressure Am. Mineral. 82 51-60
22. Karki B B, Wentzcovitch R M, de Gironcoli S and Baroni S 2000 High-pressure lattice dynamics and thermoelasticity of MgO Phys. Rev. B 61 8793-800
23. Kresse G and Hafner J 1993 Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 558
24. Kresse G and Hafner J 1994 Ab initio molecular dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium Phys. Rev. B 49 14251
25. Kresse G and Furthmüller J 1996 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50
26. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
27. Li L, Weidner D J, Chen J, Vaughan T, Davis M and Durham W B 2004 X-ray strain analysis at high pressure: effect of plastic deformation in MgO J. Appl. Phys. 95 8357-65
28. Long M D, Xiao X, Jiang Z, Evans B and Karato S 2006 Lattice preferred orientation in deformed polycrystalline (Mg, Fe)O and implications for seismic anisotropy in D″ Phys. Earth Planet. Int. 156 75-88
29. Lu G, Kioussis N, Bulatov V V and Kaxiras E 2000 The Peierls-Nabarro model revisited Phil. Mag. Lett. 80 675-82
30. Lu G 2005 The Peierls-Nabarro model of dislocations: a venerable theory and its current development Handbook of Materials Modeling. Volume 1: Methods and Models ed S Yip (Berlin: Springer) pp 1-19
31. Merkel S, Wenk H R, Shu J, Shen G, Gillet P, Mao H K and Hemley R J 2002 Deformation of polycrystalline MgO at pressures of the lower mantle J. Geophys. Res. 107 2271
32. Messerschmidt U and Appel F 1989 Dislocation motion and formation of dislocation structures during in situ deformation in a high voltage electron microscope Mater. Sci. Eng. A 113 409-14
33. Miranda C R and Scandolo S 2005 Computational materials science meets geophysics: dislocations and slip planes of MgO Comput. Phys. Commun. 169 24-7
34. Monkhorst H J and Pack J D 1976 Special points for Brillouin-zone integrations Phys. Rev. B 23 5048-192
35. Nabarro F R N 1947 Dislocations in a simple cubic lattice Proc. Phys. Soc. Lond. 59 256-72
36. Oganov A R, Gillan M J and Price D G 2003 Ab initio lattice dynamics and structural stability of MgO J. Chem. Phys. 118 10174-82
37. Ohta J, Suzuki K and Suzuki T 1994 High-resolution electron microscopy of dislocations of MgO J. Mater. Res. 9 2953-8
38. Peierls R E 1940 On the size of a dislocation Proc. Phys. Soc. Lond. 52 34-7
39. Perdew J P and Wang Y 1992 Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 13244-9
40. Puls M P and Norgett M J 1976 Atomistic calculations of the core structure and Peierls energy of an (a/2) [1 1 0] edge dislocation in MgO J. Appl. Phys. 47 466-77
41. Sato F and Sumino K 1980 The yield strength and dynamic behaviour of dislocations in MgO crystals at high temperatures J. Mater. Sci. 15 1625-34
42. Schoeck G 1997 The core structure of 〈0 0 1〉 dislocations in bcc metals Phil. Mag. Lett. 76 15-24
43. Schoeck G 1999 Peierls energy of dislocations: a critical assessment Phys. Rev. Lett. 82 2310-3
44. Schoeck G 2005 The Peierls model: progress and limitations Mater. Sci. Eng. A 400-401 7-17
45. Singh R N and Coble R L 1974 Dynamic dislocation behavior in 'pure' magnesium oxide single crystals J. Appl. Phys. 45 981-9
46. Sinha M N, Lloyd D J and Tangri K 1973 Dislocation dynamics and thermally-activated deformation of MgO single crystals Phil. Mag. 28 1341-52
47. Steeds J W 1973 Introduction to Anisotropic Elasticity of Dislocations (London: Clarendon)
48. 0.2O) Earth Planet. Sci. Lett. 194 229-40
49. Vítek V 1968 Intrinsic stacking faults in body-centered cubic crystals Phil. Mag. 18 773
50. von Sydow B, Hartford J and Wahnström G 1999 Atomistic simulations and Peierls-Nabarro analysis of the Shockley partial dislocations in palladium Comput. Mater. Sci. 15 367-79
51. Woo C H and Puls M P 1977 The Peierls mechanism in MgO Phil. Mag. 35 1641-52
52. Yamazaki D and Karato S 2002 Fabric development in (Mg, Fe)O during large strain, shear deformation: implications for seismic anisotropy in Earth's lower mantle Phys. Earth Planet. Int. 131 251-67
53. Zha C S, Mao H K and Hemley R J 2000 Elasticity of MgO and primary pressure scale at 55 GPa Proc. Natl Acad. Sci. USA 97 13494-9