A ReaxFF reactive force field was developed for the nickel–oxygen system. The quantum
mechanical (QM) data used to derive the force field parameters included the equations of …

In this work, we discuss the temperature-dependent elastic constants, thermal expansion
and melting temperature of Ni and Cr transition metals using a ReaxFF reactive force field …

The molecular dynamics simulation technique is used to study the coalescence of two
identical nanoparticles of Au, Ag and Cu. The mechanism of deposition of nanoparticles is …

We report on the formation and stability of vacancy complexes in bulk Ni using molecular
statics. Using an embedded atomic potential, we have investigated the effect of strain and …

The molecular dynamics simulation technique with many-body and semi-empirical
potentials (based on the embedded atom method potentials) has been used to calculate the …

The molecular dynamics simulation technique with many-body and semi-empirical
potentials is used to calculate the (114) twin-boundary in gold at different temperatures …

The thermodynamic and kinetic behaviors of gold nanoparticles confined between two-layer
graphene nanosheets (two-layer-GNSs) are examined and investigated during heating and …

The molecular dynamics simulation technique has been applied to study the effects of
temperature on Ni and Al with point and planar defects. For this purpose a well established …

This work presents the results of the diffusion of a copper 10-atom island on an Ag (111)
surface using the molecular dynamics technique based on the embedded-atom method …

In this paper, the vacancy generation at (1 1 1) surface of silver (Ag) and the adsorption of
copper (Cu) atom in the vacant site at Ag (1 1 1) surface has been studied using molecular …