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Report No.
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Improving atomic displacement and replacement calculations with physically realistic damage models

Nordlund, K.*; Zinkle, S. J.*; Sand, A. E.*; Granberg, F.*; Averback, R. S.*; Stoller, R.*; Suzudo, Tomoaki; Malerba, L.*; Banhart, F.*; Weber, W. J.*; Willaime, F.*; Dudarev, S. L.*; Simeone, D.*

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. 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 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 $$sim$$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.

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