|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Quantum Dynamics of Atomic Motion in Beryllium
||Rodrigo Freitas, Mark Asta, Vasily Bulatov
|On-Site Speaker (Planned)
Plastic deformation of crystalline materials often involves the motion of dislocations under an externally applied stress. Atomistic simulations provide useful insights and essential parameters quantifying dislocation motion, e.g. Peierls stress and dislocation mobility. Recent studies suggested that zero-point vibrations should have important effects on dislocation motion even in heavy refractory metals, explaining long standing discrepancies between experimental estimates and theoretical predictions of the Peierls stress. Here we employ Path Integral Molecular Dynamics to examine the effects of zero-point vibrations on thermodynamic properties and dislocation motion in beryllium. With its Debye temperature of 1481K, strikingly close to its melting point at 1552K, beryllium is one material in which quantum zero-point vibrations may well play an important role under ambient conditions.
||Planned: A print-only volume