First-principles modeling of materials for nuclear energy applications

Journal Article · Fri Nov 14 00:00:00 EST 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4901479· OSTI ID:22390402

Dmitriev, Andrey I., E-mail: [e-mail]; Nikonov, Anton Yu., E-mail: [e-mail] ^[1]; Ponomareva, Alena V., E-mail: [e-mail] ^[2]; Abrikosov, Igor A., E-mail: [e-mail] ^[3]; Barannikova, Svetlana A., E-mail: [e-mail] ^[4]; Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 ^[5]; Tomsk State University of Architecture and Building, Tomsk, 634003 ^[5]

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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)

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.

• OSTI ID: 22390402
• Journal Information: AIP Conference Proceedings, Vol. 1623, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHROMIUM ALLOYS
COMPUTERIZED SIMULATION
ELECTRONIC STRUCTURE
IRON ALLOYS
NICKEL ALLOYS
NIOBIUM ALLOYS
REACTOR MATERIALS
REVIEWS
ZIRCONIUM ALLOYS