Abstract
Several analyses with FPMD and cold phonon method are performed to clarify and evaluate the material properties, especially concerning to eutectic formations, to support the macro analyses to predict CDAs progressions. Mutual diffusion coefficients between U-Pu-Zr and Fe systems are evaluated on the variations of each atom position in the calculations with FPMD, and it is found that the diffusions of Fe show considerable temperature dependencies around the Fe melting point, while those of U-Pu-Zr not. Phonon fundamental mode distributions are estimated for several pairs of metals with cold phonon method. The mode distributions of the pairs which form eutectics show some different peaks between the mutual distributions, while those of the pairs which do not form eutectics not. Young's moduli of Fe crystals are estimated on two basic techniques, based on pressures of distorted cells, and on variations of free energies along sequences of lattice constants. The results on the latter technique show quantitatively good coincidences with experience results. Some analyses are performed with phonon method to evaluate the eutectics between B_4C and Fe. Eutectic points of Fe-B and Fe-C systems are reproduced by phase diagram predictions.
