First-principles Modeling of Materials for Nuclear Energy Applications

Dmitriev, Andrey I.; Ponomareva, Alena V.; Nikonov, Anton Yu.; Abrikosov, Igor A.; Barannikova, Svetlana A.
November 2014
AIP Conference Proceedings;2014, Vol. 1623, p131
Academic Journal
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.


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