Atomistic Modeling of Materials Failure

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Theoretical and computational hierarchical nanomechanics of protein materials: Deformation and fracture (2008, methodology): “The virial stress tensor can be used to calculate the Cauchy stress tensor directly from atomistic data [79,80,93].”
Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface (2011, background): “There are a number of force fields available in the literature for different types of interactions among atoms (Allen and Tildesley, 1989; Rapaport, 1997; Buehler, 2008).”
Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect (2017, methodology): “MD methods can readily reveal the spatial and temporal variations of the material’s molecular compounds and the internal energy dissipation process that are difficult to be obtained from the macroscale experiments (Buehler 2008).”
Merger of structure and material in nacre and bone - Perspectives on de novo biomimetic materials (2009, unknown): “stretching, bending, rotation, etc [32].”
Nanomechanical resonators and their applications in biological/chemical detection: Nanomechanics pri (2011, background): “Atomistic simulations have been broadly employed to study the dynamics of molecular structures ranging from nanomaterials [260] to biological structures at atomistic scales [261–263].”