Improving atomic displacement and replacement calculations with physically realistic damage models

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Nordlund , K , Zinkle , S J , Sand , A E , Granberg , F , Averback , R S , Stoller , R , Suzudo , T , Malerba , L , Banhart , F , Weber , W J , Willaime , F , Dudarev , S L & Simeone , D 2018 , ' Improving atomic displacement and replacement calculations with physically realistic damage models ' , Nature Communications , vol. 9 , 1084 . https://doi.org/10.1038/s41467-018-03415-5

Title: Improving atomic displacement and replacement calculations with physically realistic damage models
Author: 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
Other contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
Date: 2018-03-14
Language: eng
Number of pages: 8
Belongs to series: Nature Communications
ISSN: 2041-1723
DOI: https://doi.org/10.1038/s41467-018-03415-5
URI: http://hdl.handle.net/10138/233976
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 similar to 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.
Subject: MOLECULAR-DYNAMICS SIMULATIONS
DEFECT PRODUCTION
COMPUTER-SIMULATION
COLLISION CASCADES
ION-IRRADIATION
INTERMETALLIC COMPOUNDS
PRESSURE-VESSEL
FCC METALS
RADIATION
SEMICONDUCTORS
114 Physical sciences
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