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 ...

A first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first ...

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

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, for the first time, the atomic structure of amorphous MgO based on ab initio molecular dynamics simulations. We find that its main building blocks are four-fold and five-fold coordinated configurations, similar ...