Molecular Dynamics Simulations of the Fracture Mechanism of Tetrahedral Amorphous Carbon

Qiang Lu (), Nigel Marks and Ted Belytschko
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Qiang Lu: Northwestern University, Mechanical Engineering
Nigel Marks: The University of Sydney, School of Physics A28
Ted Belytschko: Northwestern University, Mechanical Engineering

A chapter in Computational Mechanics, 2007, pp 222-222 from Springer

Abstract: Abstract The fracture of tetrahedral amorphous carbon (ta-C) with sp3 fraction 60% is investigated at the nano-scale with molecular dynamics simulations using the Environment-Dependent Interatomic Potential [1], and compared with fracture of diamond. It is found that the tetrahedral amorphous carbon fractures very differently from diamond, and these fracture characteristics appear to result from the structural disorder of amorphous carbon, (i) fracture strength is around 50 GPa, comparable with tight-biniding results [2]. (ii) failure is gradual instead of catastrophic, characterized by its slowly decreasing stress-strain curve after the maximum stress point, and a maximum strain up to 80%. (iii) the failure process is accompanied with void growth and coalescence; and (iv) Fracture strength is insensitive to initial cracks with diameter smaller than about 40 Å. For the size of the initial cracks is not larger than the voids and other defects developed by the disordered structure itself, the initial crack only has a contribution to the fracture process in its vicinity, and does not necessarily have a substantial impact on the overall fracture process [3].

Date: 2007
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DOI: 10.1007/978-3-540-75999-7_22

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