Isothermal stress and elasticity tensors for ions and point dipoles using Ewald summations.
The isothermal stress tensor and isothermal elasticity tensor for systems of point charges and of nonpolarizable point dipoles are derived from the strain derivatives of the free energy. For the case of point dipoles, it is shown that the angular dependence of the interaction potential gives rise to additional contributions to the stress and elasticity tensors not recognized previously.
Van Workum
Kevin
K
National Institute of Standards and Technology, Polymers Division, Gaithersburg, Maryland 20899, USA.
Yoshimoto
Kenji
K
de Pablo
Juan J
JJ
Douglas
Jack F
JF