Boron-rich amorphous boron oxides from ab initio simulations

Abstract

Amorphous boron oxide (BxO1-x, 0.5 ≤ x ≤ 95) configurations are simulated by means of an ab initio molecular dynamics technique and their microstructure and mechanical properties are revealed in details. With increasing B content, the average B-coordination noticeably increases from 3.18 to 5.62 whereas the O-coordination, surprisingly, remains almost null, about 2.0. The formation of complete B12 molecules is observed after 80% B concentrations. Chemical segregation is witnessed in most models and hence the resulting configurations show B: B2O3 phase separations. The mechanical properties (bulk, shear and Young moduli, Vickers hardness and microhardness) substantially increase with increasing B content. The amorphous materials (BxO1-x, x ≥ 80) are classified as hard materials. Within the limitations of DFT calculations and approaches used, we speculate that there is a ductile-to-brittle transition at around 70–75% B contents.