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Amorphous BC5 from first principles calculations
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DOI：10.1016/j.jnoncrysol.2022.121743.png)
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摘要
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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 network has a layered structure with primarily hexagonal (six membered) rings and its average coordination is about 3.0. The material is a solid solution having a minor amount of B-B homopolar bonds. It is structurally different from the BC5 crystal or monolayers proposed in the literature. The model is a semimetal material based on a generalized gradient approximation with the Hubbard correction (GGA+U) calculation. When its mechanical properties are concerned, they are comparable with those of graphite or amorphous graphite.
Keyword:
Amorphous
Boron substituted graphite
Graphite
期刊
IF:
3.5
论文数:
1.9W
被引数:
3.3W
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