Deformation Processes in Polycrystalline Zr By Molecular Dynamics Simulations

Abstract

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

Department(s)

Physics

Research Center/Lab(s)

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)

0022-3115

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2015 Elsevier, All rights reserved.

Publication Date

01 Jul 2015

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