Interatomic potentials, forces and stress

TYPEComputational science seminar
Speaker:Ellad Tadmor
Affiliation:Dept. of Aerospace Engineering and Mechanics, University of Minnesota
Time:11:00 - 12:30
Location:Lidow 620

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 and heat flux, 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.