計算機化学を用いたムライト結晶の構造異常の研究 2

抄録

The purpose of this study is to clarify the regularity of occupancy hidden in the bi-occupied site by Al or Si of mullite crystal．Many mullite models with different atom arrangement were prepared and their stability was examined after performed structural relaxation calculations．The peak intensities of pair correlation function for metal atoms changed with the composition．From the three-view drawings of oxygen vacancy sites，it is suggested that when the oxygen vacancies aligned on the c axis, the crystal structure becomes unstable．