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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Reduced-order Atomistic Method for Simulating Radiation Effects in Metals
Author(s) Elton Chen, Chaitanya Deo, Remi Dingreville
On-Site Speaker (Planned) Remi Dingreville
Abstract Scope Atomistic modeling of radiation damage through displacement cascades is deceptively non-trivial. We will discuss a reduced-order atomistic cascade model capable of predicting and replicating radiation events in metals across a wide range of recoil energy. Our methodology approximates cascade and displacement damage production by modeling the cascade as a core-shell atomic structure composed of two damage production estimators, namely an athermal recombination corrected displacements per atom in the shell and an atomic mixing in the core. These estimators are calibrated from explicit PKA simulations and a standard displacement damage model that incorporates cascade defect production efficiency and mixing effects. We illustrate the applicability by providing examples for simulating high energy cascade fragmentation and large dose ion-bombardment.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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