Dislocation modeling in calcium silicate perovskite based on the Peierls-Nabarro model

American Mineralogist

Volumn 94, Issue 1, 2009, Pages 135-142

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

^a UNIV LILLE   (France)

Author keywords

CaSiO3 perovskite; Deformation mechanisms; Dft; Dislocations; First principle calculations; Peierls Nabarro model; Slip systems

Indexed keywords

CALCIUM SILICATE; DISLOCATIONS (CRYSTALS); SILICATES; STACKING FAULTS;

DEFORMATION MECHANISM; DISLOCATION MODELING; DISLOCATION PROPERTIES; FIRST PRINCIPLE CALCULATIONS; GENERALIZED STACKING FAULTS; PARTIAL DISLOCATIONS; PEIERLS-NABARRO MODEL; SLIP SYSTEM;

PEROVSKITE;

CALCIUM; DEFORMATION; DISLOCATION; MODELING; PEROVSKITE; SILICATE; SLIP;

EID: 67650462686     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2009.3003     Document Type: Article

References (56)

1. 3 perovskite at P-T conditions of Earth's lower mantle. Physical Review B., 73, 184106.
2. 3 perovskite. Geophysical Research Letters, 29, 1034.
3. Blöchl, P. E. (1994) Projector augmented-wave method. Physical Review B., 50, 17953-17979.
4. Brunner, D., Taeri-Baghbadrani, S., Sigle, W., and Rühle, M. (2001) Surprising results of a study on the plasticity in strontium titanate. Journal of the American Ceramic Society, 84, 1161-1163.
5. Bulatov, V. V. and Kaxiras, E. (1997) Semidiscrete variational Peierls framework for dislocation core properties. Physical Review Letters, 78, 4221-4224.
6. 3 perovskite at lower mantle pressure. Geophysical Research Letters, 32, L06306.
7. Carrez, P., Cordier, P., Devincre, B., and Kubin, L. P. (2005) Dislocation reactions and junctions in MgO. Materials Science and Engineering A., 400-401, 325-328.
8. 4 ringwoodite: Insights from numerical modeling. European Journal of Mineralogy, 18, 149-160.
9. 3 minerals. Nature, 446, 68-70.
10. 3 post-perovskite calculated at 120 GPa from first principles. Philosophical Magazine, 87, 3229-3247, DOI: 10.1080/14786430701268914.
11. 3 perovskite. Geophysical Research Letters, 23, 2725-2733.
12. Christian, J. W. and Vítek, V. (1970) Dislocations and stacking faults. Reports on Progress in Physics, 33, 307-411.
13. Durinck, J., Carrez, P., and Cordier, P (2007) Application of the Peierls-Nabarro model to dislocations in forsterite. European Journal of Mineralogy, 19, 631-639.
14. 3 perovskite at 30 GPa based on the Peierls-Nabarro model. Physics of the Earth and Planetary Interiors, 163, 283-291.
15. 3 using the Peierls-Nabarro model. Physical Review B., 77, 014106.
16. Fiquet, G. (2001) Mineral phases of the Earth's mantle. Zeitschrift Fur Kristallographie, 216, 248-271.
17. Gumbsch, P., Taeri-Baghbadrani, S., Brunner, D., Sigle, W., and Rühle, M. (2001) Plasticity and an inverse brittle-to-ductile transition in strontium titanate, Physical Review Letters, 87, 085505.
18. Hirth, J. P. and Lothe, J. (1982) Theory of Dislocations. John Wiley and Sons, Inc., New York.
19. Joos, B., Ren, Q., and Duesbery, M. S. (1994) Peierls-Nabarro model of dislocations in silicon with generalized stacking-fault restoring forces. Physical Review B., 50, 5890-5898.
20. 3 perovskite. Physics and Chemistry of Minerals, 32, 146-153.
21. 3 perovskite at lower mantle pressures. Geophysical Research Letters, 25, 2741-2744.
22. 3 perovskite. Earth and Planetary Science Letters, 260, 564-569.
23. Kresse, G. and Furthmüller, J. (1996a) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B., 54, 11169.
24. -(1996b) Efficiency of ab initio total energy calculations for met al.s and semiconductors using a plane-wave basis set. Computational Materials Science, 6, 15-50.
25. Kresse, G. and Hafner, J. (1993) Ab initio molecular dynamics for liquid met al.s. Physical Review B., 47, 558.
26. -(1994) Ab initio molecular dynamics simulation of the liquid-met al. amorphous-semiconductor transition in germanium. Physical Review B., 49, 14251.
27. Kresse, G. and Joubert, J. (1999) From ultrasoft pseudopotentials to the projector augmented wave method. Physical Review B., 59, 1758.
28. 3 perovskite: Implications for seismic discontinuities in the lower mantle. Physics of the Earth and Planetary Interiors, 145, 67-74.
29. 3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics. Physics of the Earth and Planetary Interiors, 155, 260-268.
30. 3. Earth and Planetary Science Letters, 28, 209-211.
31. Lu, G. (2005) The Peierls-Nabarro Model of dislocations: A venerable theory and its current development. In S. Yip, Ed., Handbook of Materials Modeling. Volume 1: Methods and Models, p. 1-19. Springer, Berlin.
32. Lu, G., Kioussis, N., Bulatov, V. V., and Kaxiras, E. (2000) Generalized-stackingfault energy surface and dislocation properties of aluminum. Physical Review B., 62, 3099-3108.
33. 3-perovskite to 134 GPa. Journal of Geophysical Research: Solid Earth and Planets, 94 (B12), 17889-17894.
34. Miranda, C. R. and Scandolo, S. (2005) Computational materials science meets geophysics: Dislocations and slip planes of MgO. Computer Physics Communications, 169, 24-27.
35. 3 perovskite deformed in a diamond anvil cell. Journal of Physics: Condensed Matter, 18, 995-1005.
36. Monkhorst, H. J. and Pack, J. D. (1976) Special points for Brillouin-zone integrations. Physical Review B., 13, 5188-5192.
37. 3. Science, 304, 855-858.
38. Nabarro, F. R. N. (1947) Dislocations in a simple cubic lattice. Proceedings of the Physical Society of London, 59, 256-272.
39. 3 in Earth's D? layer. Nature, 430, 445-448.
40. 3 post-perovskite phase. Nature, 438, 1142-1144.
41. Ono, S., Ohishi, Y., and Mibe, K. (2004) Phase transition of Ca-perovskite and stability of Al-bearing Mg-perovskite in the lower mantle. American Mineralogist, 89, 1480-1485.
42. Peierls, R. E. (1940) On the size of a dislocation. Proceedings of the Physical Society of London, 52, 34-37.
43. Perdew, J. P. and Wang, Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B., 45, 13244-13249.
44. Perrillat, J. P., Ricolleau, A., Daniel, I., Fiquet, G., Mezouar, M., Guignot, N., and Cardon, H. (2006) Phase transformations of subducted basaltic crust in the upmost lower mantle. Physics of the Earth and Planetary Interiors, 157, 139-149.
45. Ricard, Y., Mattern, E., and Matas, J. (2005) Synthetic tomographic images of slabs from mineral physics. In R. D. van der Hilst, J. Bass, J. Matas, and J. Trampert, Eds., Earth's Deep Mantle: Structure, Composition and Evolution, p. 283-300. AGU, Washington, D. C.
46. Ricolleau, A., Fiquet, G., Addad, A., Menguy, N., Vanni, C., Perrillat, J. P., Daniel, I., Cardon, H., and Guignot, N. (2008) Analytical transmission electron microscopy study of a natural MORB sample assemblage transformed at high pressure and high temperature. American Mineralogist, 93, 144-153.
47. Schoeck, G. (2005) The Peierls model: Progress and limitations. Materials Science and Engineering A., 400-401, 7-17.
48. 3 perovskite: First principles (periodic Hartree-Fock) results. Journal of Geophysical Research, 98, 19795-19805.
49. Shieh, S. R., Duffy, T. S., and Chen, G. (2004) Elasticity and strength of calcium silicate perovskite at lower mantle pressures. Physics of the Earth and Planetary Interiors, 143-144, 93-105.
50. 3 perovskite above 20 GPa. Geophysical Research Letters, 29, 2466.
51. 3. Physics of the Earth and Planetary Interiors, 54, 370-377.
52. 3. Geophysical Research Letters, 31, L14603.
53. Vítek, V. (1968) Intrinsic stacking faults in body-centered cubic crystals. Philosophical Magazine, 18, 773.
54. von Sydow, B., Hartford, J., and Wahnström, G. (1999) Atomistic simulations and Peierls-Nabarro analysis of the Shockley partial dislocations in palladium. Computational Materials Science, 15, 367-379.
55. 3 perovskite. Journal of Geophysical Research, 101, 661-672.
56. 3 perovskite at lower mantle pressures. Physics of the Earth and Planetary Interiors, 90, 101-112.