Boron-rich amorphous boron nitride (BxN1-x, 0.55x0.95) alloys are generated by means of abinitio molecular dynamics simulations and their local structure, mechanical properties and electronic structure are exposed. BN:B ...

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 ...

We generate an amorphous MgCu model using the rapid solidification of the melt through a first-principles molecular dynamics approach within a generalised gradient approximation and reveal, for the first time, its structural ...

Amorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic ...

We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ...

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 ...

Ab initio simulations within a generalized gradient approximation are carried out to investigate the densification mechanism of amorphous zinc oxide (a-ZnO) under hydrostatic pressure. In contrast to the crystalline ZnO, ...

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 ...

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 ...

A first principles constant pressure approach is carried out to probe the high-pressure behaviour of the rocksalt (RS) structured zirconium nitride (ZrN). The existence of first order reconstructive phase transition from ...