Abstract：
:Density functional theory predictions have been combined with the microwave-plasma chemical vapor deposition technique to explore metastable synthesis of boron-rich boron-carbide materials. A thin film synthesis of high-hardness (up to 37 GPa) B50C2 via chemical vapor deposition was achieved. Characterization of the experimental crystal structure matches well with a new theoretical model structure, with carbon atoms inserted into the boron icosahedra and 2b sites in a α-tetragonal B52 base structure. Previously reported metallic B50C2 structures with carbons inserted only into the 2b or 4c sites are found to be dynamically unstable. The newly predicted structure is insulating and dynamically stable, with a computed hardness value and electrical properties in excellent agreement with the experiment. The present study thus validates the density functional theory calculations of stable crystal structures in boron-rich boron-carbide system and provides a pathway for large-area synthesis of novel materials by the chemical vapor deposition method.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Baker PA,Chen WC,Chen CC,Catledge SA,Vohra YKdoi
10.1038/s41598-020-61462-9subject
Has Abstractpub_date
2020-03-10 00:00:00pages
4454issue
1issn
2045-2322pii
10.1038/s41598-020-61462-9journal_volume
10pub_type
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