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Suzudo, Tomoaki
no journal, ,
Lattice defect produced by radiation damage in metalic crystal keeps migrating and clustering, and gives the microstructure change. Finally, the original mechanical property of the material is lost, and its strength is also lost. Such a phenomenon is crytical not only to the safety of the current nuclear power plant, but also to the design of the future nuclear power devices such as fusion reactors. In this talk, I would like to introduce the application of kinetic Monte Carlo (kMC) method to such radiation effects. Especially, I will focus on the coupling of kMC and rate theory.
Itakura, Mitsuhiro; Miyashiro, Satoshi*; Okita, Taira*
no journal, ,
There are very few studies for the development of interatomic potential for Austenitic steel, owing to the complexity of ternary system of Iron, Chromium and Nickel. In the present study we develop a preliminary version of an embedded atom method type potential for this ternary system. We have carried out first-principles calculations of 50 cases of randomly generated Fe23Cr5Ni4 configurations and observed relaxed crystal structure and total energy. Both the electron density and the crystal structure is found to be very close to that of a perfect FCC lattice system. By a least square fitting, we found that the energy difference between the different configurations is mainly explained by the number of nearest neighbor Cr-Cr and Ni-Ni pairs. The interaction energy between these atoms is on the order of 0.08 eV, and this result endorses the use of randomly generated configurations.