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With full knowledge of a material’s atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterization techniques. For example, electron microscopy is unable to detect the smallest and most numerous defects in irradiated materials. Instead of spatial characterization, we propose to detect and quantify defects through their excess energy. Differential scanning calorimetry of irradiated Ti measures defect densities five times greater than those determined using transmission electron microscopy. Our experiments also reveal two energetically distinct processes where the established annealing model predicts one. Molecular dynamics simulations discover the defects responsible and inform a new mechanism for the recovery of irradiation-induced defects. The combination of annealing experiments and simulations can reveal defects hidden to other characterization techniques and has the potential to uncover new mechanisms behind the evolution of defects in materials. 

While glasses are ubiquitous in natural and manufactured materials, the atomic-level mechanisms governing their deformation and how these mechanisms relate to rheological behavior are still open questions for fundamental understanding. Using atomistic simulations spanning nearly 10 orders of magnitude in the applied strain rate we probe the atomic rearrangements associated with 3 characteristic regimes of homogeneous and heterogeneous shear flow. In the low and high strain-rate limits, simulation results together with theoretical models reveal distinct scaling behavior in flow stress variation with strain rate, signifying a nonlinear coupling between thermally activated diffusion and stress-driven motion. Moreover, we find the emergence of flow heterogeneity is closely correlated with extreme values of local strain bursts that are not readily accommodated by immediate surroundings, acting as origins of shear localization. The atomistic mechanisms underlying the flow regimes are interpreted by analyzing a distance matrix of nonaffine particle displacements, yielding evidence of various barrier-hopping processes on a fractal potential energy landscape (PEL) in which shear transformations and liquid-like regions are triggered by the interplay of thermal and stress activations. 

Radiation damage in structural materials for nuclear applications is not well-understood, especially when linking the atomic scale damage mechanisms to the macroscopic effects. On a microscopic level, particle radiation creates defects that can accumulate in the material. Defects can also interact with existing features in the material. Since both defects and features have different energies associated with them, investigation of the resulting energy spectrum in a macroscopic sample may offer insight into the connection between microscopic damage and macroscopic properties. In alloys, changes in the size and number of precipitates will be reflected in the amount of energy required to dissolve the precipitates during thermal analysis. This can then be studied using differential scanning calorimetry (DSC). This work explores the sensitivity of the DSC measurement to detect irradiation-induced instability in metastable and secondary phase precipitates in the high-strength aluminum alloy 7075-T6 for extremely low doses of helium-ion and neutron irradiation. The precipitates in aluminum 7075-T6 are expected to grow or shrink, changing the energy spectrum measured by DSC. The magnitude of the change can then be compared to a model of irradiation-induced phase instability. This will demonstrate the ability of this thermal analysis technique to help bridge the gap between microscopic radiation effects and macroscopic properties. 

Molecular processes of creep in metallic glass thin films are simulated at experimental timescales using a metadynamics-based atomistic method. Space–time evolutions of the atomic strains and nonaffine atom displacements are analyzed to reveal details of the atomic-level deformation and flow processes of amorphous creep in response to stress and thermal activations. From the simulation results, resolved spatially on the nanoscale and temporally over time increments of fractions of a second, we derive a mechanistic explanation of the well-known variation of creep rate with stress. We also construct a deformation map delineating the predominant regimes of diffusional creep at low stress and high temperature and deformational creep at high stress. Our findings validate the relevance of two original models of the mechanisms of amorphous plasticity: one focusing on atomic diffusion via free volume and the other focusing on stress-induced shear deformation. These processes are found to be nonlinearly coupled through dynamically heterogeneous fluctuations that characterize the slow dynamics of systems out of equilibrium.