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Multiscale Approach to Theoretical Simulations of Materials for Nuclear Energy Applications: Fe-Cr and Zr-based Alloys

Published online by Cambridge University Press:  23 January 2013

Igor A. Abrikosov ,
Alena V. Ponomareva ,
Svetlana A. Barannikova ,
Olle Hellman ,
Olga Yu. Vekilova ,
Sergei I. Simak  and
Andrei V. Ruban
Igor A. Abrikosov
Affiliation:
Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Alena V. Ponomareva
Affiliation:
Theoretical Physics and Quantum Technology Department, National University of Science and Technology “MISIS”, RU-119049 Moscow, Russia.
Svetlana A. Barannikova
Affiliation:
Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Akademicheskii Pr. 2/4, 634021 Tomsk, Russia. Department of Physics and Engineering, Tomsk State University, 36 Lenin Prospekt, 634050 Tomsk, Russia.
Olle Hellman
Affiliation:
Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Olga Yu. Vekilova
Affiliation:
Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Sergei I. Simak
Affiliation:
Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Andrei V. Ruban
Affiliation:
Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden
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Abstract

We review basic ideas behind state-of-the-art techniques for first-principles theoretical simulations of the phase stabilities and properties of alloys. We concentrate on methods that allow for an efficient treatment of compositional and thermal disorder effects. In particular, we present novel approach to evaluate free energy for strongly anharmonic systems. Theoretical tools are then employed in studies of two materials systems relevant for nuclear energy applications: Fe-Cr and Zr-based alloys. In particular, we investigate the effect of hydrostatic pressure and multicomponent alloying on the mixing enthalpy of Fe-Cr alloys, and show that in the ferromagnetic state both of them reduce the alloy stability at low Cr concentration. For Zr-Nb alloys, we demonstrate how microscopic parameters calculated from first-principles can be used in higher-level models.

Keywords

simulationsteelZr
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1514: Symposium HH – Advances in Materials for Nuclear Energy , 2013 , pp. 3 - 14
Copyright
Copyright © Materials Research Society 2013 

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References

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