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Title: Improving atomic displacement and replacement calculations with physically realistic damage models

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.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [1] ; ORCiD logo [1] ;  [3] ;  [2] ; ORCiD logo [4] ;  [5] ;  [6] ; ORCiD logo [7] ; ORCiD logo [8] ; ORCiD logo [9] ;  [10]
  1. University of Helsinki (Finland). Department of Physics
  2. Univ. of Tennessee, Knoxville, TN (United States). Department of Nuclear Engineering
  3. Univ. of Illinois, Urbana, IL (United States). Department of Materials Science & Engineering
  4. Japan Atomic Energy Agency Center for Computational Science and e-Systems, Tokai, Ibaraki (Japan)
  5. Institute for Nuclear Materials Science, Mol (Belgium). SCK-CEN
  6. University of Strasbourg (France). Institut de Physique et Chimie des Materiaux, CNRS
  7. Univ. of Tennessee, Knoxville, TN (United States). Department of Nuclear Engineering and Department of Materials Science and Engineering
  8. Univ. Paris-Saclay, Gif-sur-Yvette (France). DEN-Departement des Materiaux pour le Nucleaire, CEA
  9. UK Atomic Energy Authority, Abingdon, Oxfordshire (United Kingdom). Culham Centre for Fusion Energy
  10. Univ. Paris-Saclay, Gif-sur-Yvette (France). DEN/DMN/SRMA/LA2M-LRC CARMEN, CEA
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 36 MATERIALS SCIENCE; Metals and alloys; Nuclear physics; Theory and computation
OSTI Identifier:
1427709

Nordlund, Kai, Zinkle, Steven J., Sand, Andrea E., Granberg, Fredric, Averback, Robert S., Stoller, Roger, Suzudo, Tomoaki, Malerba, Lorenzo, Banhart, Florian, Weber, William J., Willaime, Francois, Dudarev, Sergei L., and Simeone, David. Improving atomic displacement and replacement calculations with physically realistic damage models. United States: N. p., Web. doi:10.1038/s41467-018-03415-5.
Nordlund, Kai, Zinkle, Steven J., Sand, Andrea E., Granberg, Fredric, Averback, Robert S., Stoller, Roger, Suzudo, Tomoaki, Malerba, Lorenzo, Banhart, Florian, Weber, William J., Willaime, Francois, Dudarev, Sergei L., & Simeone, David. Improving atomic displacement and replacement calculations with physically realistic damage models. United States. doi:10.1038/s41467-018-03415-5.
Nordlund, Kai, Zinkle, Steven J., Sand, Andrea E., Granberg, Fredric, Averback, Robert S., Stoller, Roger, Suzudo, Tomoaki, Malerba, Lorenzo, Banhart, Florian, Weber, William J., Willaime, Francois, Dudarev, Sergei L., and Simeone, David. 2018. "Improving atomic displacement and replacement calculations with physically realistic damage models". United States. doi:10.1038/s41467-018-03415-5. https://www.osti.gov/servlets/purl/1427709.
@article{osti_1427709,
title = {Improving atomic displacement and replacement calculations with physically realistic damage models},
author = {Nordlund, Kai and Zinkle, Steven J. and Sand, Andrea E. and Granberg, Fredric and Averback, Robert S. and Stoller, Roger and Suzudo, Tomoaki and Malerba, Lorenzo and Banhart, Florian and Weber, William J. and Willaime, Francois and Dudarev, Sergei L. and Simeone, David},
abstractNote = {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.},
doi = {10.1038/s41467-018-03415-5},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {3}
}