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Title: First-principles modeling of materials for nuclear energy applications

We discuss recent developments in the field of ab initio electronic structure theory and its use for studies of materials for nuclear energy applications. We review state-of-the-art simulation methods that allow for an efficient treatment of effects due to chemical and magnetic disorder, and illustrate their predictive power with examples of two materials systems, Fe-Cr-Ni alloys and Zr-Nb alloys.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [5]
  1. National Research Tomsk State University, Tomsk, 634050, Russia and Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation)
  2. National University of Science and Technology MISIS, Moscow, 119991 (Russian Federation)
  3. National University of Science and Technology MISIS, Moscow, 119991, Russia and Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, SE-581 83 (Sweden)
  4. National Research Tomsk State University, Tomsk, 634050 (Russian Federation)
  5. (Russian Federation)
Publication Date:
OSTI Identifier:
22390402
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1623; Journal Issue: 1; Conference: International Conference on Physical Mesomechanics of Multilevel Systems 2014, Tomsk (Russian Federation), 3-5 Sep 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CHROMIUM ALLOYS; COMPUTERIZED SIMULATION; ELECTRONIC STRUCTURE; IRON ALLOYS; NICKEL ALLOYS; NIOBIUM ALLOYS; REACTOR MATERIALS; REVIEWS; ZIRCONIUM ALLOYS