biostudies-literatureMukherjee MOffice of Naval Research10372-10379https://www.ebi.ac.uk/biostudies/studies/S-EPMC10910474biostudies-literatureUnknown16(8)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 dynamicACS applied materials & interfacesInformatics-Driven Design of Superhard B-C-O Compounds.PMC10910474N00014-21-1-2258Gutekunst WRMukherjee MSahu HLosego MDRamprasad RfalseInformatics-Driven Design of Superhard B-C-O Compounds.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 dynamic2024-01-01T00:00:00Z2024 Feb2025-04-05T11:38:30.109Z2025-04-05T11:38:30.109ZS-EPMC109104743836725210.1021/acsami.3c18105