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Monte Carlo Simulations of Precipitation Under Irradiation

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Handbook of Mechanics of Materials

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Abstract

Atomistic kinetic Monte Carlo (AKMC) is a powerful technique to study the microstructural and microchemical evolution of alloys controlled by diffusion processes. AKMC simulations are thus ideal tools to study precipitation, under irradiation and during thermal aging. In this chapter, we briefly present the method, underlining the different hypotheses usually made in the studies which have been done so far and the increasing contribution of density functional theory (DFT) calculations. We then proceed to present several simulations of the first stages of precipitation that can be quantitatively compared with experimental studies, in order to show the complexity introduced by the irradiation. We move to the mesoscale and introduce event kinetic Monte Carlo (EKMC) and object kinetic Monte Carlo (OKMC) methods which until now have mostly dealt with point defect cluster distributions in pure metals or “gray alloys” and were thus not really appropriate to study precipitation. However, they can be coupled with AKMC to speed up the calculations and recent developments take into account solute atoms more explicitly. We expose then recent advances that relieve some of the simplifying assumptions of standard AKMC models and conclude with a few challenging issues that we feel need to be addressed to predict correctly the behavior of alloys under irradiation but have been barely introduced in the models.

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Abbreviations

ABC:

Autonomous basin climbing

AKMC:

Atomic kinetic Monte Carlo

ANN:

Artificial neural network

bac-MRM:

Basin auto-constructing mean rate method

CRP:

Copper-rich precipitates

DFT:

Density functional theory

EKMC:

Event kinetic Monte Carlo

HSLA:

High-strength low-alloy

KMC:

Kinetic Monte Carlo

NEB:

Nudged elastic band

ODS:

Oxide dispersion strengthened

OKMC:

Object kinetic Monte Carlo

PD:

Protective domain

RIP:

Radiation-induced precipitation

RIS:

Radiation-induced segregation

RPV:

Reactor pressure vessel

SIA:

Self-interstitial atom

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Authors and Affiliations

  1. University Lille, CNRS, INRA, ENSCL, UMR 8207, UMET, Unité Matériaux et Transformations, Lille, France

    Charlotte S. Becquart

  2. EM2VM, Joint laboratory Study and Modeling of the Microstructure for Ageing of Materials, Lille and Moret sur Loing, France

    Charlotte S. Becquart

  3. DEN-Service de Recherches de Métallurgie Physique, CEA, Université Paris-Saclay, Gif-sur-Yvette, France

    Frédéric Soisson

Authors
  1. Charlotte S. Becquart
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  2. Frédéric Soisson
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Corresponding author

Correspondence to Frédéric Soisson .

Editor information

Editors and Affiliations

  1. Institute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Stuttgart, Germany

    Siegfried Schmauder

  2. Department of Civil Engineering, National Taiwan University, Taipei, Taiwan

    Chuin-Shan Chen

  3. UAB Mail BEC 254, Birmingham, AL, USA

    Krishan K. Chawla

  4. Fulton School of Engineering, Arizona State University , Tempe, AZ, USA

    Nikhilesh Chawla

  5. Engineering Mechanics, Zhejiang University , Hangzhou, China

    Weiqiu Chen

  6. Katayanagi Advanced Research Laboratories, Tokyo University of Technology, Tokyo, Japan

    Yutaka Kagawa

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Becquart, C.S., Soisson, F. (2019). Monte Carlo Simulations of Precipitation Under Irradiation. In: Schmauder, S., Chen, CS., Chawla, K., Chawla, N., Chen, W., Kagawa, Y. (eds) Handbook of Mechanics of Materials. Springer, Singapore. https://doi.org/10.1007/978-981-10-6884-3_24

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