Studies on the Origin of Superionicity by parallel Computing---Basic Research for New Materials with High Ionic Conductivity---

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【0!□】First the connection and the operation check of parallel computers system have been arranged with the help of Dr. H. Kikuchi (LSU, USA), Prof. A. Nakano (foreign collaborator, SCU, USA).【1!□】 (1) The tight-band electronic band calculations and DV-Xα cluster method of β-Ag3SX (X=I, Br) have been carried out to study the p-d hybridization and the superionicity. (2) A computer simulation by a molecular dynamics method at constant volume has been performed to a model material which is composed of accumulating two different fluorite conductors : ・・・CaF_2-BaF_2-CaF_2-BaF_2・・・. It has been obtained that the diffusion coefficient and ionic conductivity of F ions in the layered fluorite conductors increases with decreasing periods.【2!□】 (1) The sintering process for nano-particles of TiO_2 have been carried out by MD simulation. Internal structure and space-charge distribution have been studied in the nano-phase. (2) Dynamical properties of a binary Coulomb compound have been also investigated.【3!□】 Using the tight binding molecular dynamics (TBMD) which has been developed by authors, the following things have been studied : (1) Structure of grain boundary in diamond crystal and its effect due to hydrogen addition. (2) The study of diffusion path of hydrogens in both Si and amorphous Si.【4!□】 By performing the project, many important results have been obtained. Those resuts have been published on joumals and presented in conferences. Studies are further developing. Exciting progress in our project will be expected.