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On the validity of Lennard-Jones potentials for the calculation of elastic properties of a graphite crystal

✍ Scribed by B.T. Kelly; M.J. Duff

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
431 KB
Volume
8
Category
Article
ISSN
0008-6223

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✦ Synopsis

Calculations are made of Cs3, &, 8Cs~/&zzt and the A-A stacking fault energy of a graphite crystal using Lennard-Jones potentials between atoms in different layer planes. An estimate is made of aC,,/ae,,. The values of Cs3 and the A-A stacking fault energy are in fair agreement with experiment, but Cd4 is seriously underestimated and X&i&,, is also underestimated.

It is apparent that the Lennard-Jones potential is not adequate to represent the changes in energy for all relative movements of the layer planes of a graphite crystal.

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