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Interatomic Potentials, Forces and Stress
Ellad Tadmor
University of Minnesota
107 Akerman Hall, 110 Union St SE, Minneapolis, 55455, US
Phone: 651-646-0092, Email: tadmor@aem.umn.edu
Nikhil C. Admal
University of Minnesota, Minneapolis, MN
Abstract:
At the molecular level there are atoms and forces, whereas continuum theories deal with fields and
stress. To connect between these models of reality it is necessary to obtain expressions for continuum
variables, such as stress, at the molecular level. To date, many different expressions have been
proposed and some confusion exists in the literature as to which is "correct". We show that a unified
framework, based on the work of Irving and Kirkwood and later Noll, can be established from which
all other expressions can be derived. Interestingly, it turns out that subtle arguments related to the
nature of interatomic potentials play an important role in the derivation. The theoretical framework as
well as numerical results will be presented.
Society of Engineering Science ▪ 47 th Annual Technical Meeting 118