Atomistic simulations of temperature and direction dependent threshold displacement energies in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si2.gif" overflow="scroll"><mml:mrow><mml:mi>α</mml:mi></mml:mrow></mml:math>- and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:mi>γ</mml:mi></mml:mrow></mml:math>-uranium

Chen, Elton; Deo, Chaitanya; Dingreville, Remi Philippe Michel

doi:10.1016/j.commatsci.2018.10.026

Cited by 7 publications

(2 citation statements)

References 36 publications

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“…Mixing displaced atoms from the rpa model were identified as atoms that were displaced from their original lattice sites, but that did not form any interstitial defect. The threshold displacement energies E d for both Cu and Nb were calculated using a uniform orientation sampling method described elsewhere [31]. The median values of E d at 0 K for Cu and Nb were estimated to be 50 eV and 56 eV respectively.…”

Section: Explicit Primary Knock-on Atom Cascade Simulations and Damag...mentioning

confidence: 99%

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

Chen

Deo

Dingreville

2019

J. Phys.: Condens. Matter

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Atomistic modeling of radiation damage through displacement cascades is deceptively non-trivial. Due to 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 illustrate 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 provide 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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Section: Explicit Primary Knock-on Atom Cascade Simulations and Damag...mentioning

confidence: 99%

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

Chen

Deo

Dingreville

2019

J. Phys.: Condens. Matter

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“…Equation ( 4) is then used to estimate the how many defects a PKA may create. E d is usual taken as a constant, but it depends on factors such as crystallographic direction, temperature, and applied strain [6][7][8][9]. For instance, the threshold displacement energies along channeling directions tend to be lower than the average, due to the absence of direct collision events.…”

Section: Introductionmentioning

confidence: 99%

Atomistic modeling of radiation damage in crystalline materials

Deo¹,

Chen²,

Dingreville³

2021

Modelling Simul. Mater. Sci. Eng.

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This review discusses atomistic modeling techniques used to simulate radiation damage in crystalline materials. Radiation damage due to energetic particles results in the formation of defects. The subsequent evolution of these defects over multiple length and time scales requiring numerous simulations techniques to model the gamut of behaviors. This work focuses attention on current and new methodologies at the atomistic scale regarding the mechanisms of defect formation at the primary damage state.

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Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe

Park

Banisalman

Oda

2019

Computational Materials Science

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Atomistic simulations of temperature and direction dependent threshold displacement energies in α- and γ-uranium

Cited by 7 publications

References 36 publications

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

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

Atomistic modeling of radiation damage in crystalline materials

Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe

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