State of the art, gaps, and prospects in fusion materials theory and modelling

Luca Reali; Mark R. Gilbert; David Cereceda; Krishna Chaitanya Pitike; Sergei L. Dudarev; Philip Edmondson; Shin Kajita; Jae Min Kwon; Byeongchan Lee; Jaime Marian; Daniel R. Mason; Samuel T. Murphy; Duc Nguyen-Manh; Takuji Oda; Pär Olsson; Wahyu Setyawan; Sophia O. Von Tiedemann; Chenxu Wang; Yugang Wang; Andrew R. Warwick; Jan S. Wróbel; Hong Bo Zhou; Steven J. Zinkle

doi:10.1016/j.jnucmat.2026.156512

State of the art, gaps, and prospects in fusion materials theory and modelling

Luca Reali
, Mark R. Gilbert
, David Cereceda
, Krishna Chaitanya Pitike
, Sergei L. Dudarev
, Philip Edmondson
, Shin Kajita
, Jae Min Kwon
, Byeongchan Lee
, Jaime Marian
, Daniel R. Mason
, Samuel T. Murphy
, Duc Nguyen-Manh
, Takuji Oda
, Pär Olsson
, Wahyu Setyawan
, Sophia O. Von Tiedemann
, Chenxu Wang
, Yugang Wang
, Andrew R. Warwick

Jan S. Wróbel, Hong Bo Zhou, Steven J. Zinkle

Research output: Contribution to journal › Review article › peer-review

3 Citations (Scopus)

Abstract

Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7^th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

Original language	English
Article number	156512
Journal	Journal of Nuclear Materials
Volume	625
DOIs	https://doi.org/10.1016/j.jnucmat.2026.156512
Publication status	Published - Apr 2026

Bibliographical note

Publisher Copyright:
Copyright © 2026. Published by Elsevier B.V.

Keywords

Fusion materials
High-performance computing
ML potentials
Radiation defects
Transmutations

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10.1016/j.jnucmat.2026.156512

Cite this

Reali, L., Gilbert, M. R., Cereceda, D., Pitike, K. C., Dudarev, S. L., Edmondson, P., Kajita, S., Kwon, J. M., Lee, B., Marian, J., Mason, D. R., Murphy, S. T., Nguyen-Manh, D., Oda, T., Olsson, P., Setyawan, W., Von Tiedemann, S. O., Wang, C., Wang, Y., ... Zinkle, S. J. (2026). State of the art, gaps, and prospects in fusion materials theory and modelling. Journal of Nuclear Materials, 625, Article 156512. https://doi.org/10.1016/j.jnucmat.2026.156512

@article{842aa66933b043b9a5398fbbcd941488,

title = "State of the art, gaps, and prospects in fusion materials theory and modelling",

abstract = "Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7th Fusion Materials Theory \& Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.",

keywords = "Fusion materials, High-performance computing, ML potentials, Radiation defects, Transmutations",

author = "Luca Reali and Gilbert, \{Mark R.\} and David Cereceda and Pitike, \{Krishna Chaitanya\} and Dudarev, \{Sergei L.\} and Philip Edmondson and Shin Kajita and Kwon, \{Jae Min\} and Byeongchan Lee and Jaime Marian and Mason, \{Daniel R.\} and Murphy, \{Samuel T.\} and Duc Nguyen-Manh and Takuji Oda and P{\"a}r Olsson and Wahyu Setyawan and \{Von Tiedemann\}, \{Sophia O.\} and Chenxu Wang and Yugang Wang and Warwick, \{Andrew R.\} and Wr{\'o}bel, \{Jan S.\} and Zhou, \{Hong Bo\} and Zinkle, \{Steven J.\}",

note = "Publisher Copyright: Copyright {\textcopyright} 2026. Published by Elsevier B.V.",

year = "2026",

month = apr,

doi = "10.1016/j.jnucmat.2026.156512",

language = "English",

volume = "625",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

}

Reali, L, Gilbert, MR, Cereceda, D, Pitike, KC, Dudarev, SL, Edmondson, P, Kajita, S, Kwon, JM, Lee, B, Marian, J, Mason, DR, Murphy, ST, Nguyen-Manh, D, Oda, T, Olsson, P, Setyawan, W, Von Tiedemann, SO, Wang, C, Wang, Y, Warwick, AR, Wróbel, JS, Zhou, HB & Zinkle, SJ 2026, 'State of the art, gaps, and prospects in fusion materials theory and modelling', Journal of Nuclear Materials, vol. 625, 156512. https://doi.org/10.1016/j.jnucmat.2026.156512

TY - JOUR

T1 - State of the art, gaps, and prospects in fusion materials theory and modelling

AU - Reali, Luca

AU - Gilbert, Mark R.

AU - Cereceda, David

AU - Pitike, Krishna Chaitanya

AU - Dudarev, Sergei L.

AU - Edmondson, Philip

AU - Kajita, Shin

AU - Kwon, Jae Min

AU - Lee, Byeongchan

AU - Marian, Jaime

AU - Mason, Daniel R.

AU - Murphy, Samuel T.

AU - Nguyen-Manh, Duc

AU - Oda, Takuji

AU - Olsson, Pär

AU - Setyawan, Wahyu

AU - Von Tiedemann, Sophia O.

AU - Wang, Chenxu

AU - Wang, Yugang

AU - Warwick, Andrew R.

AU - Wróbel, Jan S.

AU - Zhou, Hong Bo

AU - Zinkle, Steven J.

PY - 2026/4

Y1 - 2026/4

N2 - Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

AB - Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

KW - Fusion materials

KW - High-performance computing

KW - ML potentials

KW - Radiation defects

KW - Transmutations

UR - https://www.scopus.com/pages/publications/105031621329

U2 - 10.1016/j.jnucmat.2026.156512

DO - 10.1016/j.jnucmat.2026.156512

M3 - Review article

AN - SCOPUS:105031621329

SN - 0022-3115

VL - 625

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

M1 - 156512

ER -

State of the art, gaps, and prospects in fusion materials theory and modelling

Abstract

Bibliographical note

Keywords

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