Interatomic potentials: Achievements and challenges
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 …
coordinates. Their main application is the effective simulation of many-atom systems. Here …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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 …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Thermal conductivity modeling of hybrid organic-inorganic crystals and superlattices
Hybrid organic-inorganic materials have attracted intensive research interests due to the
superb physical properties that take advantage of both organic and inorganic components …
superb physical properties that take advantage of both organic and inorganic components …
Stillinger-weber potential for the II-VI elements zn-cd-hg-S-se-te
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 …
materials for infrared sensing, γ-ray detection, photovoltaics, and quantum dot lighting …
Atomic structure, stability, and dissociation of dislocations in cadmium telluride
Dislocation plays a crucial role in many material properties of semiconductors, ranging from
plastic deformation to electronic transport. But the dislocation structures and reactions …
plastic deformation to electronic transport. But the dislocation structures and reactions …
Atomic and electronic structure of Lomer dislocations at CdTe bicrystal interface
Extended defects are of considerable importance in determining the electronic properties of
semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole …
semiconductors, especially in photovoltaics (PVs), due to their effects on electron-hole …
Atomic-scale friction studies on single-crystal gallium arsenide using atomic force microscope and molecular dynamics simulation
This paper provides a fresh perspective and new insights into nanoscale friction by
investigating it through molecular dynamics (MD) simulation and atomic force microscope …
investigating it through molecular dynamics (MD) simulation and atomic force microscope …
Elucidating Twinning Mechanisms in CdTe Homoepitaxial Film Growth from Machine Learning Force Field Molecular Dynamics Simulations
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 …
in CdTe homoepitaxial films, is a complex phenomenon that has eluded comprehensive …
Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs
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 …
work explored whether hot conditions improve its cutting performance or not. Atomic force …