Making Nanomechanics Simulations Physical – Response EAM Potentials
Hanchen Huang (University of Connecticut)
Computational Materials Design via Multi-scale Modeling
Wed 9:00 - 10:30
Barus-Holley 190
Molecular dynamics simulations are common in nanomechanics. For metals and alloys, these simulations generally rely on the embedded atom method (EAM) potentials. However, (1) the EAM imposes three constraints on crystalline elastic constants, which are not valid for all metals and alloys; and (2) the EAM is unable to describe surface inward/outward relaxations. With these two drawbacks, the validity of molecular dynamics simulations of metallic nanostructures is subject to question. In this talk, we will present a new method – Response EAM (R-EAM). The R-EAM eliminates the two drawbacks of EAM without much loss of computational efficiency, and will enable physical simulations of nanomechanics. This talk is based on two recent publications: Zhou and Huang, Physical Review B 87 (2013) 45431; Zhou and Huang, ASME Journal of Engineering Materials and Technology 135 (2013) 11010.