Phase diagram of brittle fracture in the semi-grand-canonical ensemble

We present a simulation method to assess the quasistatic fracture resistance of materials. Set within semi-grand-canonical Monte Carlo (SGCMC) environment, an auxiliary field---the bond rupture potential---is introduced generate sufficiently large number possible microstates in ensemble, and associated energy fluctuations. The SGCMC approach permits identifying full phase diagram brittle for harmonic nonharmonic potentials, analogous gas-liquid diagram, with equivalent liquidus line ending critical point. delineates solid phase, fractured gas provides clear evidence first-order transition intrinsic fracture. Moreover, fluctuations generated permit determination maximum dissipation rupture, hence widespread range materials that can be described by potentials.