1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Nanocrystalline metals have been shown to exhibit unique mechanical behavior, including
break-down in Hall-Petch behavior, suppression of dislocation-mediated plasticity, induction …

A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …

The graphene network (GN) reinforced Ti6Al4V composites with concurrently enhanced
strength and ductility are fabricated based on powder metallurgy, in which the GN interlocks …

Molecular simulations of nanocrystalline nickel are used to investigate the effect of loading
state on mechanical response. Simulations at grain sizes near the amorphous limit (2–4nm) …

Aspects of the ductile vs. brittle response of nanocrystalline and ultrafine-grained (UFG)
materials are theoretically examined. The focus of this study is on the combined effects of …

We explore asymmetries in the plastic deformation of idealized nanocrystalline nickel
through static molecular simulations. We find that both the yield and flow stresses of these …

This paper investigates the role of compositional complexity in the fracture behavior of a
model quinary high entropy FCC alloy. The simulations are based on a multi-scale …

Mechanisms to explain the unique mechanical behavior of nanograined metals focus
primarily on grain and grain boundary mobility. In most nanograined metal materials …

The effects of grain size and of crack-tip blunting radius on the fracture toughness of
tungsten polycrystals are studied by using a combined dislocation dynamics/cohesive zone …