Reduced-order atomistic cascade method for simulating radiation damage in metals

Chen, Elton Y.; Deo, Chaitanya; Dingreville, Rémi

doi:10.1088/1361-648X/ab4b7c

Title: Reduced-order atomistic cascade method for simulating radiation damage in metals

Journal Article · Fri Oct 25 00:00:00 EDT 2019 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/ab4b7c· OSTI ID:1574456

Chen, Elton Y. ^[1];

^[2];

^[3]

Georgia Inst. of Technology, Atlanta, GA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Georgia Inst. of Technology, Atlanta, GA (United States)

Atomistic modeling of radiation damage through displacement cascades is deceptively non-trivial. Because of the high energy and stochastic nature of atomic collisions, individual primary knock-on atom (PKA) cascade simulations are computationally expensive and ill-suited for length and dose upscaling. Here, we propose a reduced-order atomistic cascade model capable of predicting and replicating radiation events in metals across a wide range of recoil energies. 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 (arc-dpa) in the shell and a replacements per atom (rpa) representing 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 highlight the predictability and accuracy of our reduced-order atomistic cascade method for the cases of copper and niobium by comparing its results with those from full PKA simulations in terms of defect production as well as the resulting cascade evolution and structure. We offer examples for simulating high energy cascade fragmentation and large dose ion-bombardment to demonstrate its possible applicability. Finally, we discuss the various practical considerations and challenges associated with this methodology especially when simulating subcascade formation and dose effects.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1574456

Report Number(s):: SAND-2019-12124J; 680157; TRN: US2001330

Journal Information:: Journal of Physics. Condensed Matter, Vol. 32, Issue 4; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Molecular dynamics
Radiation damage
Displacement cascade
Cascade fragmentation
Dose effects

Title: Reduced-order atomistic cascade method for simulating radiation damage in metals

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