Thermo-coupled Surface Cauchy-Born Theory

Obtaining high accuracy with low computation requirements is a challenge in the modeling of the thermomechanical response of nanostructures. Although the field is important to capture size dependency at finite temperatures, it is mostly quasiharmonic and Molecular Dynamics (MD) simulations that lead to reliable results. To formulate an engineering approach to this problem, Thermo-coupled Surface Cauchy-Born method was developed combining Surface Cauchy-Born and Engineering Molecular Mechanics. Deriving temperature-dependent strain energy in finite deformation kinematics reduces computational efforts significantly, while results are in close correspondence with those predicted by MD.

More details for the presented method are accessible at:

http://authors.elsevier.com/a/1SDaHc7qwDiUH