We investigate the stability of Bravais lattices and their Cauchy–Born approximations under periodic perturbations. We formulate a general interaction law and derive its Cauchy–Born continuum limit. We then analyze the atomistic and Cauchy– Born stability regions, that is, the sets of all matrices that describe a stable Bravais lattice in the atomistic and Cauchy–Born models respectively. Motiv...

We consider the growth of a single fcc dendrite into an undercooled melt. Unlike most simulations of this well-studied phenomenon, we adopt an atomistic growth model that uses a kinetic Monte Carlo technique to track the free boundary. The model allows for both phase change and exchange between liquid and solid atoms on the surface of the crystal and is coupled to a continuum model for heat tra...

It is widely recognized that atomistic Molecular Dynamics (MD), a classical simulation method, captures the essential physics of protein dynamics. That idea is supported by a theoretical study showing that various MD force-fields provide a consensus picture of protein fluctuations in aqueous solution [Rueda, M. et al. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 796-801]. However, atomistic MD cann...

We use an island dynamics model for heteroepitaxial growth to study the narrowing and sharpening of the island size distribution as a function of the strain in the submonolayer growth regime. Our island dynamics model is coupled to an elastic model that is based on atomistic harmonic interactions. The elastic equations are solved self-consistently at every timestep during the simulation for the...