首页|Defect cluster configurations and mobilities in alpha-Zr: A comparison of the BMD19 and M07 interatomic potentials

Defect cluster configurations and mobilities in alpha-Zr: A comparison of the BMD19 and M07 interatomic potentials

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  • NSTL
  • Elsevier
Preferred defect cluster configurations and diffusion behavior are calculated with the recently published BMD19 interatomic potential for alpha-zirconium and compared with results calculated from the M07 po-tentials. Both potentials predict that small SIA clusters form configurations contained entirely within a single basal plane, while large SIA clusters form perfect dislocation loops on first-order prismatic planes with Burgers vector b(->)= 1/3 < 1120 >. The MO7 potentials predict stable void formation for vacancy clusters while the BMD19 potential accurately indicates a preference for planar configurations on either first-order or second-order prismatic planes. Small basal vacancy clusters are found to form faulted pyramidal structures and only transform to faulted c-loops at larger sizes. In evaluating the defect diffusivity, single vacancies and interstitials are both found to exhibit anisotropic diffusion within the basal-plane. Small SIA clusters are found to migrate exclusively in 2-D within a single basal plane with the BMD19 potential but migrate in 3-D with the M07 #3 potential. Small vacancy clusters are either unstable or immobile with the M07 #3 and #2 potentials, while these clusters exhibit appreciable mobility either along the c -axis or in a quasi-isotropic manner with the BMD19 potential. The apparent difference in the diffusional anisotropies of defect clusters, rather than point defects, could be a critical component for improving predictive capabilities for mesoscale modeling of microstructural evolution in alpha-zirconium.(c) 2021 Elsevier B.V. All rights reserved.

ZirconiumMolecular dynamicsIrradiation growthDefectsc-loopsDiffusionVACANCY LOOP FORMATIONMOLECULAR-DYNAMICS SIMULATIONSENERGY DISPLACEMENT CASCADESSELF-INTERSTITIAL DIFFUSIONDISLOCATION LOOPSIRRADIATION GROWTHCOMPUTER-SIMULATIONAB-INITIOTEMPERATURE-DEPENDENCEATOMISTIC SIMULATIONS

March-Rico, Jose F.、Wirth, Brian D.

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Univ Tennessee

2022

10.1016/j.jnucmat.2021.153441

Journal of Nuclear Materials

Journal of Nuclear Materials

EISCI
ISSN：0022-3115
年,卷(期)：2022.559
  • 9
  • 72