Crystallographic and temperature effects in low-energy collisions for plasma–material interactions

G. D. Samolyuk; E. Zarkadoula; C. Lau; A. Kumar; J. Rapp; M. Eisenbach; Y. Osetskiy

doi:10.1016/j.mtla.2023.101886

Crystallographic and temperature effects in low-energy collisions for plasma–material interactions

G. D. Samolyuk, E. Zarkadoula, C. Lau, A. Kumar, J. Rapp, M. Eisenbach, Y. Osetskiy

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The interaction of plasma with materials is critical for the fundamental understanding of non-equilibrium processes and their wide application. Recent achievements in fusion energy research emphasize the importance of this problem. Because modelling and predicting plasma–material interactions (PMI) require considering a tremendous number of single plasma particle–surface interaction events, this type of modelling was, until recently, possible only within a binary collision approximation (BCA). The BCA approach considers materials as uniform temperature-insensitive media. The research presented here addresses the PMI problem within an atomistic-based approach for the first time at a statistically significant level. Approximately 10⁵ molecular dynamics trajectories were generated for 100 eV deuterium ions interacting with a tungsten surface. The research demonstrated the critical importance of incorporating the discrete lattice structure of matter into the model. Deuterium penetration depth and fraction of backscattered deuterium ions strongly depend on the surface orientation, the impact incident ion directions, and the ions’ initial positions. On average, the BCA-based calculations underestimate the penetration depth by a factor of two or more, and the fraction of backscattered atoms is overestimated by a factor of two or more. Furthermore, increasing the material temperature from 500 to 3000 K reduces penetration depth by about 30% and increases the fraction of backscattered atoms by 250%.

Original language	English
Article number	101886
Journal	Materialia
Volume	32
DOIs	https://doi.org/10.1016/j.mtla.2023.101886
State	Published - Dec 2023

Funding

The authors were supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy. This research used resources of the Compute and Data Environment for Science at the Oak Ridge National Laboratory, which is supported by the US Department of Energy Office of Science under Contract No. DE-AC05-00OR22725; and resources of the National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231 using NERSC award BES-ERCAP0024337. This manuscript has been authored by UT–Battelle, LLC under Contract No. DE–AC05–00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. The authors were supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy. This research used resources of the Compute and Data Environment for Science at the Oak Ridge National Laboratory, which is supported by the US Department of Energy Office of Science under Contract No. DE- AC05-00OR22725 ; and resources of the National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory , operated under Contract No. DE-AC02- 05CH11231 using NERSC award BES- ERCAP0024337 . This manuscript has been authored by UT–Battelle, LLC under Contract No. DE–AC05–00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

Funders	Funder number
United States Government
U.S. Department of Energy
Office of Science	DE- AC05-00OR22725
Oak Ridge National Laboratory
Lawrence Berkeley National Laboratory	BES- ERCAP0024337, DE–AC05–00OR22725, DE-AC02- 05CH11231

Keywords

Binary collision approximation
Deuterium
Fusion
Molecular dynamics
Plasma–material interaction
Tungsten

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.mtla.2023.101886

Cite this

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title = "Crystallographic and temperature effects in low-energy collisions for plasma–material interactions",

abstract = "The interaction of plasma with materials is critical for the fundamental understanding of non-equilibrium processes and their wide application. Recent achievements in fusion energy research emphasize the importance of this problem. Because modelling and predicting plasma–material interactions (PMI) require considering a tremendous number of single plasma particle–surface interaction events, this type of modelling was, until recently, possible only within a binary collision approximation (BCA). The BCA approach considers materials as uniform temperature-insensitive media. The research presented here addresses the PMI problem within an atomistic-based approach for the first time at a statistically significant level. Approximately 105 molecular dynamics trajectories were generated for 100 eV deuterium ions interacting with a tungsten surface. The research demonstrated the critical importance of incorporating the discrete lattice structure of matter into the model. Deuterium penetration depth and fraction of backscattered deuterium ions strongly depend on the surface orientation, the impact incident ion directions, and the ions{\textquoteright} initial positions. On average, the BCA-based calculations underestimate the penetration depth by a factor of two or more, and the fraction of backscattered atoms is overestimated by a factor of two or more. Furthermore, increasing the material temperature from 500 to 3000 K reduces penetration depth by about 30% and increases the fraction of backscattered atoms by 250%.",

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AU - Samolyuk, G. D.

AU - Zarkadoula, E.

AU - Lau, C.

AU - Kumar, A.

AU - Rapp, J.

AU - Eisenbach, M.

AU - Osetskiy, Y.

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AB - The interaction of plasma with materials is critical for the fundamental understanding of non-equilibrium processes and their wide application. Recent achievements in fusion energy research emphasize the importance of this problem. Because modelling and predicting plasma–material interactions (PMI) require considering a tremendous number of single plasma particle–surface interaction events, this type of modelling was, until recently, possible only within a binary collision approximation (BCA). The BCA approach considers materials as uniform temperature-insensitive media. The research presented here addresses the PMI problem within an atomistic-based approach for the first time at a statistically significant level. Approximately 105 molecular dynamics trajectories were generated for 100 eV deuterium ions interacting with a tungsten surface. The research demonstrated the critical importance of incorporating the discrete lattice structure of matter into the model. Deuterium penetration depth and fraction of backscattered deuterium ions strongly depend on the surface orientation, the impact incident ion directions, and the ions’ initial positions. On average, the BCA-based calculations underestimate the penetration depth by a factor of two or more, and the fraction of backscattered atoms is overestimated by a factor of two or more. Furthermore, increasing the material temperature from 500 to 3000 K reduces penetration depth by about 30% and increases the fraction of backscattered atoms by 250%.

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Crystallographic and temperature effects in low-energy collisions for plasma–material interactions

Abstract

Funding

Keywords

UN SDGs

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