2 マグネタイトスケール付着に関する分子動力学シミュレーション

概要

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Magnetite scale (Fe_3O_4) cluster adhesion on stainless steel, Ni-alloy tube surface oxides (FeCr_2O_4 or NiFe_2O_4) and chromium coating tube surface oxides (Cr_2O_3 or FeCr_2O_4) has been studied using static atomistic simulations and molecular dynamics (MD) simulations with MEAM (Modified Embedded Atom Method) potentials developed to describe interatomic interactions in the metal oxide systems. We calculated total energies and the work of adhesion at Fe_3O_4(110)/NiFe_2O_4(110), Cr_2O_3(100), Cr_2O_3(110), Cr_2O_3(001) interfaces where a cluster-surface interfacial model is adopted with consideration of an orientation of the cluster. In addition the magnetite scale cluster adhesion behavior on the metal oxide surfaces was studied by MD simulations. As the results of the simulations, it was found that there is an energy barrier, which prevents a magnetite scale cluster from approaching a tube surface, due to an interaction of interfacial oxygen atoms in a potential energy curve vs. a separation only between the cluster and the chromium coating surfaces without iron atoms, Cr_2O_3.
社団法人日本機械学会の論文
2000-02-29