Informatics-Driven Design of Superhard B-C-O Compounds.
ACS Appl Mater Interfaces
; 16(8): 10372-10379, 2024 Feb 28.
Article
in En
| MEDLINE
| ID: mdl-38367252
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 stability.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
ACS Appl Mater Interfaces
Journal subject:
BIOTECNOLOGIA
/
ENGENHARIA BIOMEDICA
Year:
2024
Document type:
Article
Affiliation country:
Estados Unidos
Country of publication:
Estados Unidos