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Improving atomic displacement and replacementcalculations with physically realistic damagemodels

Abstract : Atomic collision processes are fundamental to numerous advanced materialstechnologies such as electron microscopy, semiconductor processing and nuclearpower generation. Extensive experimental and computer simulation studies over thepast several decades provide the physical basis for understanding the atomic-scaleprocesses occurring during primary displacement events. The current internationalstandard for quantifying this energetic particle damage, the Norgett-Robinson-Torrensdisplacements per atom (NRT-dpa) model, has nowadays several well-knownlimitations. In particular, the number of radiation defects produced in energeticcascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atomsinvolved in atomic mixing is about a factor of 30 larger than the dpa value. Here wepropose two new complementary displacement production estimators (athermalrecombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom,rpa) functions that extend the NRT-dpa by providing more physically realisticdescriptions of primary defect creation in materials and may become additionalstandard measures for radiation damage quantification.
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K. Nordlund, S. Zinkle, A. Sand, F. Granberg, R. Averback, et al.. Improving atomic displacement and replacementcalculations with physically realistic damagemodels. Nature Communications, Nature Publishing Group, 2018, 9 (1), pp.1084. ⟨10.1038/s41467-018-03415-5⟩. ⟨cea-02339821⟩

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