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Suzudo, Tomoaki; Hasegawa, Akira*
Scientific Reports (Internet), 6, p.36738_1 - 36738_6, 2016/11
Times Cited Count：27 Percentile：65.38(Multidisciplinary Sciences)Modeling of the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the first principles method combined with kinetic Monte Carlo to indicate a mechanism to mitigate the effect of radiation by adding particular solute elements that change the migration dimension of interstitials in W crystals. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose SIAs have one-dimensional (1D) motion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications.
Department of Hot Laboratories
JAERI-Review 2002-039, 106 Pages, 2003/01
JAERI-Review-2002-039.pdf:9.46MB
no abstracts in English
Suzudo, Tomoaki
no journal, ,
Because of advance in computer technology, application of high performance computing, such as the first principles calculations and molecular dynamics (MD) to material modeling attracts significant attention. LAMMPS is an open-source software for MD simulations and is widely used not only by material scientists but also by many atomistic modeling scientists. This talk is an introduction to the LAMMPS code specially for nuclear material scientists. The contents include basic knowledge of the code and the applications to the modeling of hardening due to radiation.
Suzudo, Tomoaki; Tsuru, Tomohito
no journal, ,
It is important to accurately know the most stable state of self-lattice atoms (SIAs) for the study of irradiated materials. In recent first-principles calculations, SIA dumbbells inclined in the 
11h
(h 
0.5) direction in Mo and W are slightly more stable compared with those in the 111 direction. However, the difference were small and no clear consensus has been obtained yet. The goal of the current study is to perform highly accurate first-principles calculations for Mo and W to provide the final answer to this problem and to clarify the physical mechanism of the inclination in both metals.
