By Topic

The importance of Grüneisen parameters in developing interatomic potentials

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $31
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

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

Your organization might have access to this article on the publisher's site. To check, click on this link:http://dx.doi.org/+10.1063/1.366305 

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 )