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The importance of Grüneisen parameters in developing interatomic potentials

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3 Author(s)
Porter, Lisa J. ; Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 ; Justo, Joao F. ; Yip, Sidney

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We show that three representative interatomic potential functions for Si fail to describe properly the Grüneisen parameters γn, although one model is able to give a satisfactory account of the thermal expansion coefficient, α, by virtue of a fortuitous cancellation of errors in γn for the acoustic and optic modes. This suggests that in developing robust interatomic potentials intended to predict the thermomechanical behavior of crystals, the database used in parameter adjustment should include the fundamental quantities, γn, rather than the composite quantity α. © 1997 American Institute of Physics.

Published in:

Journal of Applied Physics  (Volume:82 ,  Issue: 11 )