Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Hybrid organic-inorganic materials have attracted intensive research interests due to the
superb physical properties that take advantage of both organic and inorganic components …

Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading
materials for infrared sensing, γ-ray detection, photovoltaics, and quantum dot lighting …

Dislocation plays a crucial role in many material properties of semiconductors, ranging from
plastic deformation to electronic transport. But the dislocation structures and reactions …

Abstract Gallium Arsenide (GaAs) continues to remain a material of significant importance
due to being a preferred semiconductor substrate for the growth of quantum dots (QDs) and …

The process of twinning formation during the growth of semiconductor thin films, particularly
in CdTe homoepitaxial films, is a complex phenomenon that has eluded comprehensive …

This paper provides a fresh perspective and new insights into nanoscale friction by
investigating it through molecular dynamics (MD) simulation and atomic force microscope …

GaAs is a hard, brittle material and its cutting at room-temperature is rather difficult, so the
work explored whether hot conditions improve its cutting performance or not. Atomic force …

Bond-order potentials have been developed for the Ti 3 AlC 2 and Ti 3 SiC 2 MAX phases
within the Tersoff formalism. Parameters were determined by independently considering …