Modeling high-energy radiation damage in nuclear and fusion applications

K. Trachenko; E. Zarkadoula; I. T. Todorov; M. T. Dove; D. J. Dunstan; K. Nordlund

doi:10.1016/j.nimb.2011.12.058

Modeling high-energy radiation damage in nuclear and fusion applications

K. Trachenko, E. Zarkadoula, I. T. Todorov, M. T. Dove, D. J. Dunstan, K. Nordlund

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

28 Scopus citations

Abstract

We discuss molecular dynamics (MD) simulations of high-energy radiation damage in materials relevant for encapsulation of nuclear waste and materials to be used in fusion reactors, including several important oxides and iron. We study various stages of evolution and relaxation of 100-200 keV collision cascades, and identify reversible elastic and irreversible inelastic structural changes. The elastic expansion of the lattice around the cascade is explained in terms of anharmonicity of interatomic interactions. The remaining irreversible structural change is related to resistance to amorphization by radiation damage. This resistance is quantified by the number of remaining defect atoms in the damaged structure. We discuss how MD simulations can predict experimental resistance to amorphization, including the important case of highly resistant materials. Finally, we discuss our current work to simulate radiation damage of MeV energies and system sizes of the order of billion atoms using massive parallel computing facilities.

Original language	English
Pages (from-to)	6-13
Number of pages	8
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	277
DOIs	https://doi.org/10.1016/j.nimb.2011.12.058
State	Published - Apr 15 2012
Externally published	Yes

Funding

We are grateful to SEPnet and EPSRC for support, and to S. Dudarev, D. Duffy, E. Maddrell and M. Stoneham (late) for discussions. Computer resources on the HPCx service were provided via our membership of the UK’s HPC Materials Chemistry Consortium and funded by EPSRC (portfolio Grant EP/D504872 ) via our membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC ( EP/F067496 ), this work made use of the facilities of HECToR, the UK’s national high-performance computing service, which is provided by UoE HPCx Ltd. at the University of Edinburgh, Cray Inc. and NAG Ltd., and funded by the Office of Science and Technology through EPSRC’s High End Computing Programme.

Funders	Funder number
NAG Ltd.
Office of Science and Technology
UoE HPCx Ltd.
Cray Incorporated
Engineering and Physical Sciences Research Council	EP/D504872, EP/I029311/1, EP/F067496/1, EP/F067496
University of Edinburgh

Keywords

Collision cascades
Fusion energy
Molecular dynamics
Nuclear energy
Nuclear waste
Radiation damage

UN SDGs

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

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10.1016/j.nimb.2011.12.058

Cite this

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abstract = "We discuss molecular dynamics (MD) simulations of high-energy radiation damage in materials relevant for encapsulation of nuclear waste and materials to be used in fusion reactors, including several important oxides and iron. We study various stages of evolution and relaxation of 100-200 keV collision cascades, and identify reversible elastic and irreversible inelastic structural changes. The elastic expansion of the lattice around the cascade is explained in terms of anharmonicity of interatomic interactions. The remaining irreversible structural change is related to resistance to amorphization by radiation damage. This resistance is quantified by the number of remaining defect atoms in the damaged structure. We discuss how MD simulations can predict experimental resistance to amorphization, including the important case of highly resistant materials. Finally, we discuss our current work to simulate radiation damage of MeV energies and system sizes of the order of billion atoms using massive parallel computing facilities.",

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AU - Trachenko, K.

AU - Zarkadoula, E.

AU - Todorov, I. T.

AU - Dove, M. T.

AU - Dunstan, D. J.

AU - Nordlund, K.

PY - 2012/4/15

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KW - Fusion energy

KW - Molecular dynamics

KW - Nuclear energy

KW - Nuclear waste

KW - Radiation damage

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Modeling high-energy radiation damage in nuclear and fusion applications

Abstract

Funding

Keywords

UN SDGs

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