Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

Noordhoek, Mark J.; Liang, Tao; Chiang, Tsu Wu; Sinnott, Susan B.; Phillpot, Simon R.

doi:10.1016/j.jnucmat.2014.05.023

Cited by 34 publications

(22 citation statements)

References 57 publications

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“…The next scale up from DFT is Molecular Dynamics (MD), which while still nanoscale, allows thousands of atoms to be simulated. There have been very few studies done on Zr hydrides through MD because there are not currently very good interatomic potentials for the ZreH system; Noordhoek et al recently made one that works for hydrides [77], others made for the ZreH system do not work as well [78e80]. Zhu phases [81].…”

Section: Study Of Zreh System By Atomistic Modeling Techniquesmentioning

confidence: 99%

A review on hydride precipitation in zirconium alloys

Bair

Zaeem

Tonks

2015

Journal of Nuclear Materials

131

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Section: Study Of Zreh System By Atomistic Modeling Techniquesmentioning

confidence: 99%

A review on hydride precipitation in zirconium alloys

Bair

Zaeem

Tonks

2015

Journal of Nuclear Materials

131

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“…However, the COMB formalism can also include Zr-ZrO 2 -ZrH 2 system, which is presented in Ref. [28].…”

Section: Interatomic Potentialsmentioning

confidence: 99%

Deformation processes in polycrystalline Zr by molecular dynamics simulations

Noordhoek

Chernatynskiy

et al. 2015

Journal of Nuclear Materials

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a b s t r a c tMolecular 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 ½1 1 2 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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“…As can be seen, the simulation and calculation results show that the addition of Zr will significantly increase the surface energy by approximately 20% in (1 0 0) surface, 10% in (1 1 0) surface and 15% in (1 1 1) surface with the ZrO 2 contents increasing from 0 to 12.5 mol%, respectively. This may be explained by the fact that the surface energy of the ZrO 2 crystal is higher than UO 2 crystal [56]. Therefore, the surface energies of (U 1−y Zr y )O 2 will increase as the doping level increases.…”

Section: The Effects Of Zr Doping On Surface Energies Of Uomentioning

confidence: 99%