{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Mukherjee M"],"funding":["Office of Naval Research"],"pagination":["10372-10379"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10910474"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["16(8)"],"pubmed_abstract":["Materials containing B, C, and O, due to the advantages of forming strong covalent bonds, may lead to materials that are superhard, i.e., those with a Vicker's hardness larger than 40 GPa. However, the exploration of this vast chemical, compositional, and configurational space is nontrivial. Here, we leverage a combination of machine learning (ML) and first-principles calculations to enable and accelerate such a targeted search. The ML models first screen for potentially superhard B-C-O compositions from a large hypothetical B-C-O candidate space. Atomic-level structure search using density functional theory (DFT) within those identified compositions, followed by further detailed analyses, unravels on four potentially superhard B-C-O phases exhibiting thermodynamic, mechanical, and dynamic"],"journal":["ACS applied materials & interfaces"],"pubmed_title":["Informatics-Driven Design of Superhard B-C-O Compounds."],"pmcid":["PMC10910474"],"funding_grant_id":["N00014-21-1-2258"],"pubmed_authors":["Gutekunst WR","Mukherjee M","Sahu H","Losego MD","Ramprasad R"],"additional_accession":[]},"is_claimable":false,"name":"Informatics-Driven Design of Superhard B-C-O Compounds.","description":"Materials containing B, C, and O, due to the advantages of forming strong covalent bonds, may lead to materials that are superhard, i.e., those with a Vicker's hardness larger than 40 GPa. However, the exploration of this vast chemical, compositional, and configurational space is nontrivial. Here, we leverage a combination of machine learning (ML) and first-principles calculations to enable and accelerate such a targeted search. The ML models first screen for potentially superhard B-C-O compositions from a large hypothetical B-C-O candidate space. Atomic-level structure search using density functional theory (DFT) within those identified compositions, followed by further detailed analyses, unravels on four potentially superhard B-C-O phases exhibiting thermodynamic, mechanical, and dynamic","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Feb","modification":"2025-04-05T11:38:30.109Z","creation":"2025-04-05T11:38:30.109Z"},"accession":"S-EPMC10910474","cross_references":{"pubmed":["38367252"],"doi":["10.1021/acsami.3c18105"]}}