TY - JOUR
T1 - Deformation processes in polycrystalline Zr by molecular dynamics simulations
AU - Lu, Zizhe
AU - Noordhoek, Mark J.
AU - Chernatynskiy, Aleksandr
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
N1 - Funding Information:
This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( www.casl.gov ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05-00OR22725 . SBS acknowledges the support of the Air Force Office of Scientific Research through Award number FA9550-12-1-0456 .
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2015/7/1
Y1 - 2015/7/1
N2 - 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 [112¯0] 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 Mg.
AB - 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 [112¯0] 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 Mg.
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U2 - 10.1016/j.jnucmat.2015.03.048
DO - 10.1016/j.jnucmat.2015.03.048
M3 - Article
AN - SCOPUS:84927161442
SN - 0022-3115
VL - 462
SP - 147
EP - 159
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
ER -