We generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration ...

Ab initio molecular dynamics simulations are executed to probe the short-range order and the electrical features of the liquid and amorphous boron subarsenide (B12As2). A drastic volume swelling of similar to 40% is witnessed ...

We show, by means of ab initio calculations, that amorphous zirconia progressively transforms to a high-density amorphous phase with the application of pressure. The average coordination number of Zr and O atoms under ...

We study the atomic structure and the electronic and mechanical properties of amorphous boron suboxide (B6O) using an ab initio molecular dynamic technique. The amorphous network is attained from the rapid solidification ...

We investigate the short-range order of the liquid and amorphous zirconia using an ab initio molecular dynamics technique. Both forms of zirconia are projected to be structurally close to each other. The amorphous network ...

The pressure-induced phase transformation in hexagonal boron nitrite and amorphous boron nitrite is studied using ab initio molecular dynamics simulations. The hexagonal-to-wurtzite phase transformation is successfully ...