Using constant pressure ab initio calculations, we probe the high-pressure modifications in amorphous boron suboxide (B6O) consisting of glassy boron trioxide (B2O3) and boron (B) domains up to a theoretical pressure of ...

Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. ...

An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed ...

The short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs ...

Using a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger ...

The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and ...

The atomic structures, glass forming evolutions, mechanical properties and high pressure behavior of Mg75Zn20Ca5 and Mg60Zn35Ca5 bulk metallic glasses, which are promising candidates for biomedical implants, have been ...

We report a direct computational evidence of a two-step transformation sequence for tetrahedral amorphous carbon (ta-C) with increasing pressure. First, ta-C gradually transforms into a very high-density amorphous phase ...

A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The ...

Amorphous boron nitrite is modeled by means of first principles molecular dynamics simulations and found to be almost chemically ordered in a stark contrast to the previous predictions. Its average coordination number is ...