Dresden 2026 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 32: Topical Session: Advanced Nanomechanics – Accelerating Materials Physics from the Bottom I

MM 32.2: Talk

Thursday, March 12, 2026, 10:45–11:00, SCH/A251

Reliability of Interatomic Potentials for Surface- and Size-Dependent Mechanical Behavior — •Sriram Anand, Jan Janssen, Jörg Neugebauer, and Erik Bitzek — Computational Materials Design, Max-Planck-Institute for Sustainable Materials, Düsseldorf

Material properties at the nanoscale differ markedly from the bulk, largely due to the increased surface-to-volume ratio. Surface stresses in particular are thought to modify the elastic response and contribute to the anomalous mechanical behavior of nanoobjects. These effects are typically investigated using atomistic simulations; however, the interatomic potentials used in such studies are generally not fitted to surface stresses. As a consequence, both the quantitative values (e.g., Young’s modulus) and, to a lesser extent, the deformation mechanism of nanoobjects obtained from simulations may deviate from physical reality.

Here, we present a systematic study of surface stresses, nonlinear elasticity, and stacking-fault energies in FCC metals as predicted by a broad set of classical and machine-learning interatomic potentials. Using first-principles data as reference, we compile a benchmark database of these key quantities and demonstrate - through tensile deformation of nanowires - how the choice of potential can markedly influence simulated mechanical properties and deformation behavior. Our benchmark of surface stresses, higher-order elastic constants, and fault energies provides a robust foundation for the accurate design of reliable next-generation nanoelectromechanical devices.

Keywords: Nanomechanics; Molecular Dynamics; Interatomic Potentials; Workflows