Benchmarks and tests of a multidimensional cluster dynamics model of helium implantation in tungsten

Sophie Blondel; David E. Bernholdt; Karl D. Hammond; Lin Hu; Dimitrios Maroudas; Brian D. Wirth

doi:10.13182/FST16-109

Benchmarks and tests of a multidimensional cluster dynamics model of helium implantation in tungsten

Sophie Blondel, David E. Bernholdt, Karl D. Hammond, Lin Hu, Dimitrios Maroudas, Brian D. Wirth

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Abstract

We present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components.

Original language	English
Pages (from-to)	84-92
Number of pages	9
Journal	Fusion Science and Technology
Volume	71
Issue number	1
DOIs	https://doi.org/10.13182/FST16-109
State	Published - Jan 2017

Funding

This work was supported by the U.S. Department of Energy (DOE), Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on plasma-surface interactions under award DE-SC0008875. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the DOE under contract DE-AC05-00OR22725. The MD studies used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under contract DE-AC02-06CH11357, and also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the DOE under contract DE-AC02-05CH11231.

Keywords

Cluster dynamics simulation
Grain boundaries
Plasma-exposed tungsten

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10.13182/FST16-109

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abstract = "We present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components.",

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AU - Wirth, Brian D.

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AB - We present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components.

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Benchmarks and tests of a multidimensional cluster dynamics model of helium implantation in tungsten

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