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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 ...
Amorphous BC5 from first principles calculations
(ELSEVIER, 2022)
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 ...