Atomistic-based multiscale and molecular dynamics modeling are powerful tools to simulate
the localized strain problems, offering tremendous opportunities to bridge the knowledge …

We have investigated the structural and elastic properties of NiAl under high pressures
using norm-conserving pseudopotentials within the generalized gradient approximation …

Molecular dynamics (MD) simulations were carried out to study the effects of indention
deformation, contact, and adhesion on Al, Ni, and Al/Ni multilayered films. The results show …

In order to explore the effect of interface stability between carbon fiber and matrix on the
microstructure and properties of carbon fiber reinforced aluminum-matrix (Cf/Al) composites …

The poor interface bonding between graphene and aluminum is one of the main challenges
which could impede wider application of graphene/Al composites. Coating metals on …

In this paper, the mechanical properties of multilayer graphene embedded in aluminum
matrix (GRA@ Al) under uniaxial tension were investigated using molecular dynamics (MD) …

The electronic structural and dynamical properties of NiAl have been studied using density
functional theory and Debye model. The obtained pressure/temperature dependence on the …

The thermal and mechanical properties of Cu, Au pure metals and their ordered intermetallic
alloys of Cu 3 Au (L1 2), CuAu (L1 0) and CuAu 3 (L1 2) are studied by using the molecular …

The transformations of dipoles of dissociated edge dislocations in aluminium are
investigated using molecular dynamics for dipole heights ranging from one to ten {111} …

The well-known concept of γ surfaces originally suggested by Prof. Vitek is extended to the
case of a shift of one part of a crystal with respect to the other part in two adjacent {111} …