Journal
NANO LETTERS
Volume 16, Issue 7, Pages 4236-4242Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.6b01204
Keywords
Superhard ceramics; stacking faults energy; DFT; deformation mechanism
Categories
Funding
- Defense Advanced Research Projects Agency [W31P4Q-13-1-0010, W31P4Q1210008]
- Army Research Laboratory [W911NF-12-2-0022]
- National Science Foundation [DMR-1436985]
- World Premier International (WPI) Center Initiative Atoms, Molecules and Materials, MEXT, Japan
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [GRANTS:13669044] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1436985] Funding Source: National Science Foundation
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Nanotwinned structures in superhard ceramics rhombohedral boron suboxide (R-B6O) have been examined using a combination of transmission electron microscopy (TEM) and quantum mechanics (QM). QM predicts negative relative energies to R-B6O for various twinned R-B6O (denoted as tau-B6O, 2 tau-B6O, and 4 tau-B6O), consistent with the recently predicted B6O structure with Cmcm space group (tau-B6O) which has an energy 1.1 meV/B6O lower than R-B6O. We report here TEM observations of this tau-B6O structure, confirming the QM predictions. QM studies under pure shear deformation and indentation conditions are used to determine the deformation mechanisms of the new tau-B6O phase which are compared to R-B6O and 2 tau-B6O. The lowest stress slip system of tau-B6O is (010)/< 001 > which transforms tau-B6O to R-B6O under pure shear deformation. However, under indentation conditions, the lowest stress slip system changes to (001)/< 110 >, leading to icosahedra disintegration and hence amorphous band formation.
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