Deformation Processes in Polycrystalline Zr By Molecular Dynamics Simulations
Molecular dynamics simulation is used to characterize the deformation behavior of polycrystalline Zr. The predictions of two different potentials, an embedded atom method potential and a charge optimized many body potential are compared. The experimentally observed prismatic dislocations, pyramidal dislocations and twinning behaviors are produced in the simulations of [112̄̄0] and [0 0 0 1] textured structures and in fully 3D structure simulations. The relationship between the generalized stacking fault energy and the mechanical properties is discussed. In particular we find that the different shapes of the generalized stacking-fault energy curve for the two different interatomic descriptions of Zr have a significant effect on the deformation mechanisms. The deformation behavior of Zr is compared with analogous simulations of deformation of polycrystalline
Z. Lu et al., "Deformation Processes in Polycrystalline Zr By Molecular Dynamics Simulations," Journal of Nuclear Materials, vol. 462, pp. 147 - 159, Elsevier, Jul 2015.
The definitive version is available at https://doi.org/10.1016/j.jnucmat.2015.03.048
Center for High Performance Computing Research
Keywords and Phrases
Deformation; Mechanical Properties; Stacking Faults; Zirconium; Deformation Behavior; Deformation Mechanism; Deformation Process; Embedded-Atom Method Potentials; Generalized Stacking Fault Energies; Many-Body Potentials; Molecular Dynamics Simulations; Prismatic Dislocations; Molecular Dynamics
International Standard Serial Number (ISSN)
Article - Journal
© 2015 Elsevier, All rights reserved.
01 Jul 2015