1034 第一原理計算に基づく(001)表面を有する鉄ナノ薄膜のマルチフィジックス解析(OS10.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(8:マルチフィジックス・高分子),オーガナイズドセッション)

概要

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The magnetic property at Fe (001) surface and its response to in-plane isotoropic strain have been investigated by means of ab initio density-functional theory calculations within the generalized gradient approximation (GGA). Magnetic moment is enhanced at the surface because the coordinate number at the surface is smaller than that of bulk. Tensile in-plane isotoropic strain enhances the magnetic moment while the opposite trend is found under compression. The change of crystal phase from bcc to fcc at the higher strain (ε_<iso>=-0.09) involves rapid increase in the magnetic moment of inner layers. On the other hand, the magnetic moment at the surface layer changes smoothly during the bcc-fcc phase transition.
一般社団法人日本機械学会の論文
2009-10-10