Density functional theory and molecular dynamics studies of the energetics and kinetics of electroactive polymers: PVDF and P(VDF-TrFE)

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 6, 2004, Pages

  Su, Haibin ^a   Strachan, Alejandro ^a,b   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COPOLYMER; POLYMER; POLYVINYLIDENE FLUORIDE; TRIFLUOROETHYLENE; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CHEMICAL BOND; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC ACTIVITY; ENERGY TRANSFER; FORCE; HEATING; MELTING POINT; MOLECULAR DYNAMICS; MOLECULAR STABILITY; PHASE TRANSITION; PIEZOELECTRICITY; PLASTICITY; POLARIZATION; SHEAR STRESS; SOLID;

EID: 42749102003     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.064101     Document Type: Article

References (28)

1. H. S. Nalwa, Ferroelectric Polymers: Chemistry, Physics, and Applications (Marcel Dekker, New York, Basel, Hong Kong, 1995).
2. T. Furukawa, Phase Transitions 18, 143 (1989).
3. Q. M. Zhang, V. Bharti, and X. Zhao, Science 280, 2101 (1998).
4. N. Karasawa and W. A. Goddard III, Macromolecules 25, 7268 (1992).
5. N. Karasawa and W. A. Goddard III, Macromolecules 28, 6765 (1995).
6. G. J. Kavarnos and R. W. Holman, Polymer 35, 5586 (1994).
7. R. W. Holman and G. J. Kavarnos, Polymer 37, 1697 (1996).
8. G. J. Kavarnos, H. C. Robinson, and R. W. Holman, Ferroelectrics 205, 133 (1998).
9. Y. Abe and K. Tashiro, Polymer 42, 3409 (2001).
10. Y. Abe and K. Tashiro, J. Polym. Sci., Part B: Polym. Phys. 39, 689 (2001).
11. Y. Abe and K. Tashiro, Polymer 42, 9671 (2001).
12. A. J. Lovinger, Macromolecules 14, 322 (1981).
13. P. A. Schultz, SeqQuest Electronic Structure Code (Sandia National Laboratories, 2002).
14. P. J. Feibelman, Phys. Rev. B 35, 2626 (1987).
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
16. Supplementary Material Available: Force Field File, 2003.
17. K. Koga and H. Ohigashi, J. Appl. Phys. 59, 2142 (1986).
18. Z. Y. Cheng, D. Olson, H. S. Xu, F. Xia, J. S. Hundal, Q. M. Zhang, F. B. Bateman, G. J. Kavarnos, and T. Ramotowski, Macromolecules 35, 664 (2002).
19. W. P. Li, Y. W. Tang, S. S. Guo, D. H. Wang, G. Yang, R. H. Wang, and X. Z. Zhao, Appl. Phys. Lett. 82, 2136 (2003).
20. H. Dveyaharon, P. L. Taylor, and A. J. Hopfinger, J. Appl. Phys. 51, 5184 (1980).
21. N. A. Pertsev and A. G. Zembilgotov, Macromolecules 27, 6936 (1994).
22. H. Dvey-Aharon, T. J. Sluckin, and P. L. Taylor, Phys. Rev. B 21, 3700 (1980).
23. S. T. Cui, P. T. Cummings, and H. D. Cochran, Mol. Phys. 93, 117 (1998).
24. F. Spaepen, Acta Metall. 25, 407 (1977).
25. A. S. Argon, Acta Metall. 27, 47 (1979).
26. L. Stainier, A. M. Cuitino, and M. Ortiz, J. Mech. Phys. Solids 50, 1511 (2002).
27. A. M. Cuitino, L. Stainier, G. F. Wang, A. Strachan, T. Cagin, W. A. Goddard, and M. Ortiz, J. Comput.-Aided Mater. Des. 8, 127 (2002).
28. A. M. Cuitiño and S. Zheng (unpublished).