Phase diagram of brittle fracture in the semi-grand-canonical ensemble
Name
PhysRevE.103.013003.pdf
Description
Published version
Size
1.32 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Mulla, T
Moeini, S
Ioannidou, K
Pellenq, RJ-M
Ulm, F-J
Date Issued
January 2021
Journal
Physical Review E
Publisher
American Physical Society (APS)
Citation
T. Mulla, S. Moeini, K. Ioannidou, R. J.-M. Pellenq, and F.-J. Ulm, Phase diagram of brittle fracture in the semi-grand-canonical ensemble, Phys. Rev. E 103, 013003
Version
Final published version
Abstract
We present a simulation method to assess the quasistatic fracture resistance of materials. Set within a semi-grand-canonical Monte Carlo (SGCMC) simulation environment, an auxiliary field - the bond rupture potential - is introduced to generate a sufficiently large number of possible microstates in the semi-grand-canonical ensemble, and associated energy and bond fluctuations. The SGCMC approach permits identifying the full phase diagram of brittle fracture for harmonic and nonharmonic bond potentials, analogous to the gas-liquid phase diagram, with the equivalent of a liquidus line ending in a critical point. The phase diagram delineates a solid phase, a fractured phase, and a gas phase, and provides clear evidence of a first-order phase transition intrinsic to fracture. Moreover, energy and bond fluctuations generated with the SGCMC approach permit determination of the maximum energy dissipation associated with bond rupture, and hence of the fracture resistance of a widespread range of materials that can be described by bond potentials.
MIT Department
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
MultiScale Materials Science for Energy and Environment, Joint MIT-CNRS Laboratory
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DOI of Published Version
https://doi.org/10.1103/PHYSREVE.103.013003
