Abinitiocalculations of the deformation of polyethylene
作者:
B. Crist,
M. A. Ratner,
A. L. Brower,
J. R. Sabin,
期刊:
Journal of Applied Physics
(AIP Available online 1979)
卷期:
Volume 50,
issue 10
页码: 6047-6051
ISSN:0021-8979
年代: 1979
DOI:10.1063/1.325723
出版商: AIP
数据来源: AIP
摘要:
AbinitioH‐F SCF quantum‐mechanical calculations have been done to evaluate the energy of covalent bond deformation of a –CH2CH2– ethylene repeat unit at strains up to &egr;=0.6. The computational scheme involves subtracting energies of axially strained normal paraffins (n‐C3H8,n‐C5H12, andn‐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.
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