Effects of inertia on the steady-shear rheology of disordered solids

We study the finite-shear-rate rheology of disordered solids by means of molecular dynamics simulations in two dimensions. By systematically varying the damping magnitude $\zeta$ in the low-temperature limit, we identify two well defined flow regimes, separated by a thin (temperature-dependent) crossover region. In the overdamped regime, the athermal rheology is governed by the competition between elastic forces and viscous forces, whose ratio gives the Weissenberg number $Wi= \zeta \dot\gamma$ (up to elastic parameters); the macroscopic stress $\Sigma$ follows the frequently encountered Herschel-Bulkley law $\Sigma= \Sigma\_0 + k \sqrt{Wi}$, with yield stress \Sigma\_0\textgreater{}0. In the underdamped (inertial) regime, dramatic changes in the rheology are observed for low damping: the flow curve becomes non-monotonic. This change is not caused by longer-lived correlations in the particle dynamics at lower damping; instead, for weak dissipation, the sample heats up considerably due to, and in proportion to, the driving. By suitably thermostatting more or less underdamped systems, we show that their rheology only depends on their kinetic temperature and the shear rate, rescaled with Einstein's vibration frequency.Comment: Accepted for publication in Phys. Rev. Let

Deformation-induced accelerated dynamics in polymer glasses

Molecular dynamics simulations are used to investigate the effects of deformation on the segmental dynamics in an aging polymer glass. Individual particle trajectories are decomposed into a series of discontinuous hops, from which we obtain the full distribution of relaxation times and displacements under three deformation protocols: step stress (creep), step strain, and constant strain rate deformation. As in experiments, the dynamics can be accelerated by several orders of magnitude during deformation, and the history dependence is entirely erased during yield (mechanical rejuvenation). Aging can be explained as a result of the long tails in the relaxation time distribution of the glass, and similarly, mechanical rejuvenation is understood through the observed narrowing of this distribution during yield. Although the relaxation time distributions under deformation are highly protocol specific, in each case they may be described by a universal acceleration factor that depends only on the strain.Comment: 15 pages, 15 figure

Dynamic phase diagram of plastically deformed amorphous solids at finite temperature

The yielding transition that occurs in amorphous solids under athermal quasistatic deformation has been the subject of many theoretical and computational studies. Here, we extend this analysis to include thermal effects at finite shear rate, focusing on how temperature alters avalanches. We derive a nonequilibrium phase diagram capturing how temperature and strain rate effects compete, when avalanches overlap, and whether finite-size effects dominate over temperature effects. The predictions are tested through simulations of an elastoplastic model in two dimensions and in a mean-field approximation. We find a new scaling for temperature-dependent softening in the low-strain rate regime when avalanches do not overlap, and a temperature-dependent Herschel-Bulkley exponent in the high strain rate regime when avalanches do overlap.Comment: 12 pages, 10 figures, 1 table. Updated to second version June 22, 202

Free energy functionals for efficient phase field crystal modeling of structural phase transformations

The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory (CDFT), but its single mode free energy functional only leads to lattices with triangular (2D) or BCC (3D) symmetries. By returning to a closer approximation of the CDFT free energy functional, we develop a systematic construction of two-particle direct correlation functions that allow the study of a broad class of crystalline structures. This construction examines planar spacings, lattice symmetries, planar atomic densities and the atomic vibrational amplitude in the unit cell of the lattice and also provides control parameters for temperature and anisotropic surface energies. The power of this new approach is demonstrated by two examples of structural phase transformations.Comment: 4 pages, 4 figure