Ab initio calculations of the deformation of polyethylene

B. Crist*, M. A. Ratner, A. L. Brower, J. R. Sabin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


Ab initio H-F SCF quantum-mechanical calculations have been done to evaluate the energy of covalent bond deformation of a -CH2CH 2- ethylene repeat unit at strains up to ε=0.6. The computational scheme involves subtracting energies of axially strained normal paraffins (n-C3H8, n-C5H12, and n-C7H16) differing in length by one ethylene unit. At small strains it is found that the deformation is contributed to equally by C-C bond stretch and by CCC bond angle opening. At higher strains the majority of the deformation is accomplished by C-C stretch. The calculated elastic modulus is 405 GPa and the tensile strength of the polymer in the chain direction is 66 GPa. While both of these values are higher than previous estimates, it is believed that these quantities are the most reliable which have been calculated.

Original languageEnglish (US)
Pages (from-to)6047-6051
Number of pages5
JournalJournal of Applied Physics
Issue number10
StatePublished - 1979

ASJC Scopus subject areas

  • General Physics and Astronomy


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