title: Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations.
abstract: The A15 to bcc phase transition is simulated at the atomic scale based on an interatomic potential for molybdenum. The migration of the phase boundary proceeds via long-range collective displacements of entire groups of atoms across the interface. To capture the kinetics of these complex atomic rearrangements over extended time scales we use the adaptive kinetic Monte Carlo approach. An effective barrier of 0.5 eV is determined for the formation of each new bcc layer. This barrier is not associated with any particular atomistic process that governs the dynamics of the phase boundary migration. Instead, the effective layer transformation barrier represents a collective property of the complex potential energy surface.
authors: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors: Juliana
authors: J
authors: Duncan
authors: Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors: Ari
authors: A
authors: Harjunmaa
authors: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors: Rye
authors: R
authors: Terrell
authors: Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors: Ralf
authors: R
authors: Drautz
authors: Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.
authors: Graeme
authors: G
authors: Henkelman
authors: Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors: Jutta
authors: J
authors: Rogal