Kinetic Monte Carlo Simulations of Irradiation Effects

Becquart, Charlotte; Mousseau, Normand; Domain, Christophe

doi:10.1016/b978-0-12-803581-8.11685-6

Cited by 9 publications

(1 citation statement)

References 247 publications

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“…The experimental detection of 100 dislocation loops in irradiated W and their presence in simulations imply the necessity to account for the defect morphologies and their corresponding properties in higher-scale models such as KMC. Adding distinctive properties for SIA dislocations with different Burgers vector directions is one of the significant issues in modeling radiation damage with KMC [8]. There have been Molecular dynamic (MD) studies to explore the stability of specific defects for such purposes [9,10].…”

Section: Introductionmentioning

confidence: 99%

Stability of <100> Dislocations formed in W Collision Cascades

Bhardwaj,

Sand,

Warrier

2022

Preprint

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Experiments and simulations both have verified the presence of 100 dislocations in irradiated W. It is essential to know the properties and behavior of these defects to study the evolution of microstructures at higher scales. We study the thermal stability and transition mechanism of various 100 dislocations formed in a molecular dynamics (MD) database of 230 collision cascades using three different interatomic potentials. The energy of transition of 100 dislocations to more stable 111 dislocations is calculated for various defects that transition within the 100 nanosecond time scale readily accessible to MD.The stability of 100 dislocations increases with size, but the trend is not strict.The reasons for irregularities are the aspects of internal configuration such as (i) the arrangement of 100 directed crowdions within the defect, (ii) the presence and arrangement of non-100 crowdions on the fringes of the defect. We show the typical pathways of transitions and discuss the sources of instability in the defect configurations. We also discuss the similarities and differences in stability found across different interatomic potentials. Understanding transition mechanisms and internal morphology gives insights into the stability of 100 dislocations, useful in higher scale models such as Kinetic Monte Carlo (KMC).

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Section: Introductionmentioning

confidence: 99%

Stability of <100> Dislocations formed in W Collision Cascades

Bhardwaj,

Sand,

Warrier

2022

Preprint

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Metal Alloys

PAREIGE,

DOMAIN

2023

Nuclear Materials Under Irradiation

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Roadmap toward Controlled Ion Beam‐Induced Defects in 2D Materials

Telkhozhayeva,

Girshevitz

2024

Adv Funct Materials

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Understanding the nature, density, and distribution of structural defects is crucial for tailoring the properties of atomically thin two‐dimensional (2D) materials, which is paramount for advances in nanotechnology. Ion irradiation emerges as a promising technique for defect engineering of single‐atom‐thick materials, due to its high controllability, repeatability, and accuracy. The objective is to provide a comprehensive review elucidating the impact of various irradiation parameters, such as ion mass, energy, fluence, and incident angle, on defect formation in 2D materials. However, the presence of the substrate can significantly influence defect yield and the mechanism of formation due to backscattered ions and sputtered substrate atoms. Hence, a thorough comparison of ion beam‐induced defects in both freestanding (suspended) and supported (on a substrate) 2D materials, with a focus on substrate effects is conducted. Moreover, a detailed analysis of characterization techniques suitable for each scenario will be provided. This work not only contributes to advancing the current understanding of defect formation and evolution in 2D materials during ion beam irradiation but also offers insights into selecting specific parameters for this process to create desired defects in these materials. Consequently, it has the potential to facilitate the design of nanoscale devices with tailored functionality.

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Kinetic Monte Carlo Simulations of Irradiation Effects

Cited by 9 publications

References 247 publications

Stability of <100> Dislocations formed in W Collision Cascades

Stability of <100> Dislocations formed in W Collision Cascades

Metal Alloys

Roadmap toward Controlled Ion Beam‐Induced Defects in 2D Materials

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