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Title: Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

Abstract

A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on void growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1372968
Report Number(s):
PNNL-SA-125995
Journal ID: ISSN 0927-0256
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 133; Journal Issue: C
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Han, G. M., Wang, H., Lin, De-Ye, Zhu, X. Y., Hu, S. Y., and Song, H. F. Phase-field modeling of void anisotropic growth behavior in irradiated zirconium. United States: N. p., 2017. Web. doi:10.1016/j.commatsci.2017.02.032.
Han, G. M., Wang, H., Lin, De-Ye, Zhu, X. Y., Hu, S. Y., & Song, H. F. Phase-field modeling of void anisotropic growth behavior in irradiated zirconium. United States. doi:10.1016/j.commatsci.2017.02.032.
Han, G. M., Wang, H., Lin, De-Ye, Zhu, X. Y., Hu, S. Y., and Song, H. F. Thu . "Phase-field modeling of void anisotropic growth behavior in irradiated zirconium". United States. doi:10.1016/j.commatsci.2017.02.032.
@article{osti_1372968,
title = {Phase-field modeling of void anisotropic growth behavior in irradiated zirconium},
author = {Han, G. M. and Wang, H. and Lin, De-Ye and Zhu, X. Y. and Hu, S. Y. and Song, H. F.},
abstractNote = {A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on void growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.},
doi = {10.1016/j.commatsci.2017.02.032},
journal = {Computational Materials Science},
number = C,
volume = 133,
place = {United States},
year = {Thu Jun 01 00:00:00 EDT 2017},
month = {Thu Jun 01 00:00:00 EDT 2017}
}