Improving atomic displacement and replacement calculations with physically realistic damage models

Kai Nordlund (), Steven J. Zinkle, Andrea E. Sand, Fredric Granberg, Robert S. Averback, Roger Stoller, Tomoaki Suzudo, Lorenzo Malerba, Florian Banhart, William J. Weber, Francois Willaime, Sergei L. Dudarev and David Simeone
Additional contact information
Kai Nordlund: University of Helsinki
Steven J. Zinkle: University of Tennessee
Andrea E. Sand: University of Helsinki
Fredric Granberg: University of Helsinki
Robert S. Averback: University of Illinois
Roger Stoller: Oak Ridge National Laboratory
Tomoaki Suzudo: Japan Atomic Energy Agency Center for Computational Science and e-Systems
Lorenzo Malerba: Institute for Nuclear Materials Science
Florian Banhart: Université de Strasbourg
William J. Weber: Oak Ridge National Laboratory
Francois Willaime: Université Paris-Saclay
Sergei L. Dudarev: UK Atomic Energy Authority
David Simeone: Université Paris-Saclay

Nature Communications, 2018, vol. 9, issue 1, 1-8

Abstract: Abstract Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett−Robinson−Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor of 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.

Date: 2018
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DOI: 10.1038/s41467-018-03415-5

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