A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

Abstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhanc...

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Bibliographic Details
Main Authors: Ankit Roy, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Ram Devanathan, Ayoub Soulami
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:npj Materials Degradation
Online Access:https://doi.org/10.1038/s41529-024-00536-9
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Summary:Abstract This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.
ISSN:2397-2106

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