Full energy range primary radiation damage model

نویسندگان

چکیده

A full energy range primary radiation damage model is presented here. It based on the athermal recombination corrected displacements per atom (arc-dpa) but includes a proper treatment of near threshold conditions for metallic materials. Both ab initio (AIMD) and classical molecular dynamics (MD) simulations are used here various metals with body-centered cubic (bcc), face-centered (fcc), hexagonal close-packed (hcp) structures to validate model. For bcc hcp metals, simulation results fit very well fcc although there slight deviations between direct results, it still clear improvement arc-dpa The due qualitative differences in surfaces respect according our MD simulations. We introduce minimum displacement (TDE) as term calculated TDEs metal materials using AIMD. In general, good agreement experimental results. Moreover, we noticed discrepancy literature Ni estimated average TDE both was found that should be \ensuremath{\sim}70 eV data, not commonly value 40 eV. most significant implications introducing this will estimating effect weak particle-matter interactions, such \ensuremath{\gamma}- electron-radiation-induced damage.

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ژورنال

عنوان ژورنال: Physical Review Materials

سال: 2021

ISSN: ['2476-0455', '2475-9953']

DOI: https://doi.org/10.1103/physrevmaterials.5.073602