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High pressure modifications in amorphous boron suboxide: An ab initio study
(ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, 2020)
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 ...
Amorphous silicon triboride: A first principles study
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)
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. ...
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)
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 ...
Ab initio simulation of amorphous BC3
(Elsevier B.V., 2020)
We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of ...