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

Abstract

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 practicalmore » considerations and challenges associated with this methodology especially when simulating subcascade formation and dose effects.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Georgia Inst. of Technology, Atlanta, GA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Georgia Inst. of Technology, Atlanta, GA (United States)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Georgia Inst. of Technology, Atlanta, GA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1574456
Report Number(s):
SAND-2019-12124J
Journal ID: ISSN 0953-8984; 680157
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 32; Journal Issue: 4; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Molecular dynamics; Radiation damage; Displacement cascade; Cascade fragmentation; Dose effects

Citation Formats

Chen, Elton Y., Deo, Chaitanya, and Dingreville, Rémi. Reduced-order atomistic cascade method for simulating radiation damage in metals. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab4b7c.
Chen, Elton Y., Deo, Chaitanya, & Dingreville, Rémi. Reduced-order atomistic cascade method for simulating radiation damage in metals. United States. doi:10.1088/1361-648X/ab4b7c.
Chen, Elton Y., Deo, Chaitanya, and Dingreville, Rémi. Fri . "Reduced-order atomistic cascade method for simulating radiation damage in metals". United States. doi:10.1088/1361-648X/ab4b7c.
@article{osti_1574456,
title = {Reduced-order atomistic cascade method for simulating radiation damage in metals},
author = {Chen, Elton Y. and Deo, Chaitanya and Dingreville, Rémi},
abstractNote = {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.},
doi = {10.1088/1361-648X/ab4b7c},
journal = {Journal of Physics. Condensed Matter},
number = 4,
volume = 32,
place = {United States},
year = {2019},
month = {10}
}

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