%0 Journal Article
%T Phase diagram of brittle fracture in the semi-grand-canonical ensemble
%+ Massachusetts Institute of Technology (MIT)
%+ Multiscale Material Science for Energy and Environment (MSE 2)
%+ Physique et Mécanique des Milieux Divisés (PMMD)
%+ Georgetown University [Washington] (GU)
%A Mulla, T.
%A Moeini, S.
%A Ioannidou, Katerina
%A Pellenq, Roland J.-M.
%A Ulm, F.-J.
%< avec comité de lecture
%@ 2470-0045
%J Physical Review E
%I American Physical Society (APS)
%V 103
%N 1
%8 2021-01
%D 2021
%R 10.1103/PhysRevE.103.013003
%Z Physics [physics]/Mechanics [physics]/Solid mechanics [physics.class-ph]
%Z Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech]Journal articles
%X 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.
%G English
%2 https://hal.science/hal-03110162/document
%2 https://hal.science/hal-03110162/file/Ioannidou_al_PRE_2021.pdf
%L hal-03110162
%U https://hal.science/hal-03110162
%~ CNRS
%~ LMGC
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021