To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

One of the most potent examples of interstitial solute strengthening in metal alloys is the
extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small …

Phase transitions in nickel-titanium shape-memory alloys are investigated by means of
atomistic simulations. A second nearest-neighbor modified embedded-atom method …

Large scale atomistic simulations provide direct access to important materials phenomena
not easily accessible to experiments or quantum mechanics-based calculation approaches …

Grain size has a profound effect on the mechanical response of metals. Molecular dynamics
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …

New interatomic potentials describing defects, plasticity, and high temperature phase
transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation …

The plastic deformation in hcp metals is complex, with the associated dislocation core
structures and properties not well understood on many slip planes in most hcp metals. A first …

Grain boundaries (GBs) profoundly influence the properties and performance of materials,
emphasizing the importance of understanding the GB structure and phase behavior. As …

Ti exhibits complex plastic deformation controlled by active dislocation and twinning
systems. Understandings on dislocation cores and twin interfaces are currently not complete …