In this work, we present a concurrent atomistic-continuum (CAC) method for modeling and
simulation of crystalline materials. The CAC formulation extends the Irving-Kirkwood …

This work aims at a quantitative and mechanistic understanding of the dynamic process of
the phonon-dislocation interaction in PbTe/PbSe (001) heterostructures using the …

In this work we present a parallel algorithm for the Concurrent Atomistic Continuum (CAC)
formulation that can be integrated into existing molecular dynamics codes. The CAC …

This paper presents an atomistic understanding of the nanoscale processes that govern
crack nucleation and propagation in amorphous silica using a combination of theoretical …

In this work, a field representation of the conservation law of linear momentum is derived
from the atomistic, using the theory of distributions as the mathematical tool, and expressed …

The transient processes of phonon scattering and transmission in Si phononic crystals with
periodic pores are simulated using the concurrent atomistic-continuum method. The nature …

This work introduces a theoretical formulation and develops numerical methods for finite
element implementation of the formulation so as to extend the concurrent atomistic …

Applying classical molecular dynamics simulations, we report the effects of length (⁠ λ⁠)
and orientation (⁠ θ⁠) of a line-defect on strength and toughness in defective 2D hexagonal …

This work details a Concurrent Atomistic Continuum (CAC) methodology; the aim of which is
to extend the predictive capability of materials modeling with atomic interaction. The CAC …

Using classical molecular dynamics simulations and the virial description of atomic stress,
this paper reveals that effective toughness and strength in defective diamond nanowires …