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
- Standort
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Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
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Online-Ressource
- Sprache
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Englisch
- Anmerkungen
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Physical review materials. - 5, 2 (2021) , 023602, ISSN: 2475-9953
- Ereignis
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Veröffentlichung
- (wo)
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Freiburg
- (wer)
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Universität
- (wann)
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2021
- Urheber
- DOI
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10.1103/PhysRevMaterials.5.023602
- URN
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urn:nbn:de:bsz:25-freidok-1762632
- Rechteinformation
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Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
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25.03.2025, 13:44 MEZ
Datenpartner
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
- Khosrownejad, S Mostafa
- Kermode, James R.
- Pastewka, Lars
- Universität
Entstanden
- 2021
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