This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, ...

The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being ...

This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on ...

Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. ...

This study investigates the atomic structure, bonding, and electrical and mechanical properties of amorphous silicon boron nitride (a-Si2BN) using ab initio molecular dynamics simulations. The simulations reveal a distinct ...

Through constant-pressure ab initio simulations, we have uncovered high-pressure phase transformations in amorphous indium nitride for the first time. Our results reveal a distinct two-step progression under compression. ...

This study investigates the atomic structure and properties of amorphous boron carbon nitride (a- BC2N) using ab initio molecular dynamics simulations. Structural analysis reveals a layer-like topology with varied bonding ...