Multiscale Approach to Theoretical Simulations of Materials for Nuclear Energy Applications: Fe-Cr and Zr-based Alloys
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Multiscale Approach to Theoretical Simulations of Materials for Nuclear Energy Applications: Fe-Cr and Zr-based Alloys Igor A. Abrikosov1, Alena V. Ponomareva2, Svetlana A. Barannikova3,4, Olle Hellman1, Olga Yu. Vekilova1, Sergei I. Simak1 and Andrei V. Ruban5 1 Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden. 2 Theoretical Physics and Quantum Technology Department, National University of Science and Technology “MISIS”, RU-119049 Moscow, Russia. 3 Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Science, Akademicheskii Pr. 2/4, 634021 Tomsk, Russia. 4 Department of Physics and Engineering, Tomsk State University, 36 Lenin Prospekt, 634050 Tomsk, Russia. 5 Applied Material Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden 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. INTRODUCTION Nuclear energy has become an important part of the energy portfolio for the modern society, contributing, e.g. to reduction of the dependence on the fossil fuels and emission of green-house gases. Advances of the technology would not be possible without tremendous work invested in design of materials, operating for extended periods of time at high temperatures, under irradiation, stress and corrosion. Moreover ongoing development of next generation reactors strengthens demands on materials to be used in fission and future fusion reactors, which include good tensile and creep strength, as high as possible operational temperatures, a control over ductile to brittle transition temperature, resistance to irradiation, high thermal conductivity, low residual activation, compatibility with cooling media, and good weldability [1]. A great challenge is to identify potentially significant materials, to develop efficient technological processes, and to optimize their functionality. Solution to these tasks clearly requires increasing understanding of nuclear materials performance under extreme conditions. In this respect, a new and powerful instrument is now available for researches, computers. Their advances initiated a development of a qualitatively new brunch in sci
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