Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations
Abstract: Fracture is the ultimate source of failure of amorphous carbon (a-C) films; however, it is challenging to measure fracture properties of a-C from nanoindentation tests, and results of reported experiments are not consistent. Here, we use atomic-scale simulations to make quantitative and mechanistic predictions of fracture of a-C. Systematic large-scale K-field controlled atomic-scale simulations of crack propagation are performed for a-C samples with densities of ρ=2.5, 3.0, and 3.5g/cm3 created by liquid quenches for a range of quench rates ˙Tq=10–1000K/ps. The simulations show that the crack propagates by nucleation, growth, and coalescence of voids. Distances of ≈1nm between nucleated voids result in a brittlelike fracture toughness. We use a crack growth criterion proposed by Drugan, Rice, and Sham [J. Mech. Phys. Solids 30, 447 (1982)] to estimate steady-state fracture toughness based on our short crack-length fracture simulations. Fracture toughness values of 2.4–6.0MPa√m for initiation and 3–10MPa√m for the steady-state crack growth are within the experimentally reported range. These findings demonstrate that atomic-scale simulations can provide quantitatively predictive results even for fracture of materials with a ductile crack propagation mechanism
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Notes
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Physical review materials. - 5, 2 (2021) , 023602, ISSN: 2475-9953
- Event
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Veröffentlichung
- (where)
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Freiburg
- (who)
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Universität
- (when)
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2021
- Creator
- DOI
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10.1103/PhysRevMaterials.5.023602
- URN
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urn:nbn:de:bsz:25-freidok-1762632
- Rights
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Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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25.03.2025, 1:44 PM CET
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Khosrownejad, S Mostafa
- Kermode, James R.
- Pastewka, Lars
- Universität
Time of origin
- 2021
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