210 PbTiO_3のShell modelポテンシャル開発と表面・分域壁への適用(OS15.電子・原子・マルチシミュレーションに基づく材料特性評価(3),オーガナイズドセッション)

概要

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We have developed an efficient interatomic potential for PbTiO_3 in the framework of the shell model by fitting its parameters to reproduce both the mechanical and ferroelectric properties derived from ab initio density functional theory calculations. The optimized potential successfully yields the crystal structures, elastic properties and phonon dispersion curves, whereas the spontaneous polarization and effective charges are slightly underestimated. Moreover, the potential is effective enough to describe 180° and 90° domain walls as well as the PbO-terminated surface with c(2×2) reconstruction where the FE and AFD distortions coexist.
一般社団法人日本機械学会の論文
2008-11-01