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State-Of-The-Art Report on Multi-Scale Modelling Methods Nuclear Science NEA/NSC/R(2019)2 June 2020 www.oecd-nea.org State-of-the-Art Report on Multi-Scale Modelling Methods Nuclear Energy Agency NEA/NSC/R(2019)2 Unclassified English text only 11 June 2020 NUCLEAR ENERGY AGENCY NUCLEAR SCIENCE COMMITTEE State-of-the-Art Report on Multi-Scale Modelling Methods Please note that this document is available in PDF format only. JT03462919 OFDE This document, as well as any data and map included herein, are without prejudice to the status of or sovereignty over any territory, to the delimitation of international frontiers and boundaries and to the name of any territory, city or area. 2 NEA/NSC/R(2019)2 │ ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT The OECD is a unique forum where the governments of 37 democracies work together to address the economic, social and environmental challenges of globalisation. The OECD is also at the forefront of efforts to understand and to help governments respond to new developments and concerns, such as corporate governance, the information economy and the challenges of an ageing population. The Organisation provides a setting where governments can compare policy experiences, seek answers to common problems, identify good practice and work to co-ordinate domestic and international policies. The OECD member countries are: Australia, Austria, Belgium, Canada, Chile, Colombia, the Czech Republic, Denmark, Estonia, Finland, France, Germany, Greece, Hungary, Iceland, Ireland, Israel, Italy, Japan, Korea, Latvia, Lithuania, Luxembourg, Mexico, the Netherlands, New Zealand, Norway, Poland, Portugal, the Slovak Republic, Slovenia, Spain, Sweden, Switzerland, Turkey, the United Kingdom and the United States. The European Commission takes part in the work of the OECD. OECD Publishing disseminates widely the results of the Organisation’s statistics gathering and research on economic, social and environmental issues, as well as the conventions, guidelines and standards agreed by its members. NUCLEAR ENERGY AGENCY The OECD Nuclear Energy Agency (NEA) was established on 1 February 1958. Current NEA membership consists of 33 countries: Argentina, Australia, Austria, Belgium, Canada, the Czech Republic, Denmark, Finland, France, Germany, Greece, Hungary, Iceland, Ireland, Italy, Japan, Korea, Luxembourg, Mexico, the Netherlands, Norway, Poland, Portugal, Romania, Russia, the Slovak Republic, Slovenia, Spain, Sweden, Switzerland, Turkey, the United Kingdom and the United States. The European Commission and the International Atomic Energy Agency also take part in the work of the Agency. The mission of the NEA is: – to assist its member countries in maintaining and further developing, through international co-operation, the scientific, technological and legal bases required for a safe, environmentally sound and economical use of nuclear energy for peaceful purposes; – to provide authoritative assessments and to forge common understandings on key issues as input to government decisions on nuclear energy policy and to broader OECD analyses in areas such as energy and the sustainable development of low-carbon economies. Specific areas of competence of the NEA include the safety and regulation of nuclear activities, radioactive waste management and decommissioning, radiological protection, nuclear science, economic and technical analyses of the nuclear fuel cycle, nuclear law and liability, and public information. The NEA Data Bank provides nuclear data and computer program services for participating countries. This document, as well as any data and map included herein, are without prejudice to the status of or sovereignty over any territory, to the delimitation of international frontiers and boundaries and to the name of any territory, city or area. Corrigenda to OECD publications may be found online at: www.oecd.org/about/publishing/corrigenda.htm. © OECD 2020 You can copy, download or print OECD content for your own use, and you can include excerpts from OECD publications, databases and multimedia products in your own documents, presentations, blogs, websites and teaching materials, provided that suitable acknowledgement of the OECD as source and copyright owner is given. All requests for public or commercial use and translation rights should be submitted to [email protected]. Requests for permission to photocopy portions of this material for public or commercial use shall be addressed directly to the Copyright Clearance Center (CCC) at [email protected] or the Centre français d'exploitation du droit de copie (CFC) [email protected]. STATE-OF-THE-ART REPORT ON MULTI-SCALE MODELLING METHODS NEA/NSC/R(2019)2 3 │ Foreword The Working Party on Multi-scale Modelling of Fuels and Structural Materials for Nuclear Systems (WPMM) was established under the auspices of the Nuclear Energy Agency (NEA) Nuclear Science Committee (NSC) to review multi-scale models and simulations as validated tools to predict the behaviour and performances of fuels and structural materials, in support of nuclear systems design and fuel fabrication. The WPMM’s objective is to promote the exchange of information on theoretical and computational methods, experimental validation, and other topics related to modelling and simulation of nuclear materials. The WPMM established the Expert Group on Structural Materials Modelling in 2009 to provide targeted critical reference reviews of the state of the art in relation to the use of multi-scale modelling so as to describe the changes induced by irradiation in structural nuclear materials. The aim of this expert group is to reliably reproduce experimental data, while providing the keys to understand and interpret existing experimental results, with a view to predicting the behaviour of structural nuclear materials under unexplored conditions and supporting the choice and the development of new materials. The present volume presents a state-of-the-art review of physical multi-scale models rooted in computational physics, to describe the properties and behaviour of materials of interest for the nuclear community. STATE-OF-THE-ART REPORT ON MULTI-SCALE MODELLING METHODS 4 NEA/NSC/R(2019)2 │ Acknowledgements The Nuclear Energy Agency (NEA) wishes to express its sincere gratitude to Dr Veena Tikare (Sandia National Laboratory, United States), Chair of the Expert Group on Multi-scale Modelling Methods, and to Dr Ram Devanathan (Pacific Northwest National Laboratory, United States), both of whom co-ordinated this report. The NEA would also like to thank the members of the Expert Group on Structural Materials Modelling and the authors who contributed to this report. Special thanks are also due to Professor Theodore M. Besmann (United States), Chair of the Working Party on Multi- scale Modelling of Fuels and Structural Materials for Nuclear Systems. List of authors M. J. Caturla Universidad de Alicante, Spain L. J. Criscenti Sandia National Laboratories, United States R. Devanthan Pacific Northwest National Laboratory, United States D. M. Duffy University College London, United Kingdom N. M. Ghoniem University of California, United States M. Krack Paul Scherrer Institute, Switzerland T. D. Kühne University of Paderborn, Germany N. V. Luzginova Nuclear Research and Consultancy Group, Netherlands D. Perez Los Alamos National Laboratory, United States J. Y. R. Rashid ANATECH Corp., United States D. Seif University of California, United States R. E. Stoller Oak Ridge National Laboratory, United States V. Tikare Sandia National Laboratories, United States A. I. Topuz Materials Innovation Institute (M2i) and University of Groningen, Netherlands B. P. Uberuaga Los Alamos National Laboratory, United States A. Uldry Paul Scherrer Institute, Switzerland E. van der Giessen University of Groningen, Netherlands A.F. Voter Los Alamos National Laboratory, United States M. J. Welland Canadian Nuclear Laboratory, Canada T. R. Zeitler Sandia National Laboratories, United States STATE-OF-THE-ART REPORT ON MULTI-SCALE MODELLING METHODS NEA/NSC/R(2019)2 5 │ Table of contents List of abbreviations and acronyms ..................................................................................................... 9 Executive summary ............................................................................................................................. 13 1. Density functional theory ................................................................................................................ 16 1.1. Introduction ................................................................................................................................. 16 1.2. The first-principles approach and the density functional theorems ............................................ 16 1.3. Choice of functionals .................................................................................................................. 19 1.4. Density functional theory implementations ................................................................................ 21 1.5. Scope of density functional theory ............................................................................................. 23 1.6. The use of density functional theory in nuclear materials research ............................................ 24 1.7. Conclusions and outlook ............................................................................................................. 25 References .......................................................................................................................................... 25
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