Young modulus of crystalline polyethylene from ab initio molecular dynamics

Macromolecules

Volumn 30, Issue 19, 1997, Pages 5953-5957

  Hageman, J C L ^a   Meier, Robert J ^b   Heinemann, M ^a   De Groot, R A ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^b DSM RESEARCH   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CRYSTALS; ELASTIC MODULI; ELECTRONS; MOLECULAR DYNAMICS; PHYSICAL PROPERTIES; PLASTIC FILAMENTS;

AB INITIO MOLECULAR DYNAMICS; CHAIN SCISSION; DENSITY FUNCTIONAL THEORY; LOCAL DENSITY APPROXIMATION; PLANE WAVE BASIS SET; YOUNG MODULUS;

POLYETHYLENES;

EID: 0031232810     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma9703721     Document Type: Article

References (25)

1. Crist, B. Annu. Rev. Mater. Sci. 1995, 25, 295.
2. Crist, B.; Hereña, P. G. J. Polym. Sci., Part B: Polym. Phys. 1996, 34, 449.
3. Suhai, S. J. Polym. Sci., Polym. Phys. Ed. 1983, 84, 1341.
4. Meier, R. J. Macromolecules 1993, 26, 4376
5. Horn, T.; Adams, W. W.; Pachter R.; Haaland, P. D. Polymer 1993, 34, 2481.
6. Jones, R. O.; Gunnarson, O. Rev. Mod. Phys. 1989, 61, 689.
7. Murnaghan, F. D. Proc. Natl. Acad. Sci. U.S.A. 1944, 3, 244.
8. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 22, 2471.
9. Stumpf, R.; Scheffler, M. Comput. Phys. Commun. 1994, 79, 447.
10. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
11. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
12. Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980 45, 566.
13. Corso, A. D.; Pasquarello, A.; Car, R.; Baldereschi, A. Phys. Rev. B 1996, 53, 1180.
14. Hamann, D. R.; Schlüter, M.; Chiang, C. Phys. Rev. Lett. 1979 43, 1494. Bachelet, G. B.; Hamann, D. R.; Schlüter, M. Phys. Rev. B 1982 26, 4199.
15. Hamann, D. R.; Schlüter, M.; Chiang, C. Phys. Rev. Lett. 1979 43, 1494. Bachelet, G. B.; Hamann, D. R.; Schlüter, M. Phys. Rev. B 1982 26, 4199.
16. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425.
17. Gonze, X.; Stumpf, R.; Scheffler, M. Phys. Rev. B 1991, 44, 8503. Gonze, X.; Kaeckel, P.; Scheffler, M. Phys. Rev. B 1990, 41, 12264.
18. Gonze, X.; Stumpf, R.; Scheffler, M. Phys. Rev. B 1991, 44, 8503. Gonze, X.; Kaeckel, P.; Scheffler, M. Phys. Rev. B 1990, 41, 12264.
19. Ihm, J.; Zunger, A.; Cohen, M. L. J. Phys. C 1979, 12, 4409.
20. Chadi, D. J.; Cohen, M. L. Phys. Rev. B 1973, 8, 5747.
21. Francis, G. P.; Payne, M. C. J. Phys. : Condens. Matter 1990, 2, 4395.
22. Avitable, G.; Napolitano, R.; Pirozzi, B.; Rouse, K. D.; Thomas, H. W.; Wills, B. T. M. J. Polym. Sci., Polym. Lett. Ed. 1973, 13, 351.
23. Bunn, C. W. Trans. Faraday Soc. 1939, 35, 482.
24. Meijer, E. J.; Sprik, M. J. Chem. Phys. 1996, 105, 8684.
25. Barham, P. J.; Keller, A. J. Polym. Sd., Polym. Lett. Ed. 1979, 17, 591.