応力下におけるNaCl結晶の自由面溶解に関する分子動力学法を用いた検討

概要

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The effect of stress on free surface dissolution of NaCl was investigated. Stress and elastic constants near the {001} surface of NaCl crystal were calculated using a classical molecular dynamics simulation. The normal stress in the first layer of the free surface was calculated as approximately 2.25 GPa (tension) on the assumption that the bulk stress was 0. The elastic constants of the first layer were also different from those of the bulk. Based on the results, it is estimated that molar Gibbs free energy of the first layer will increase by tension, and decrease by compression. Namely, NaCl crystal is expected to become easier to dissolve by tension and harder to dissolve by compression. This qualitatively coincides with the experiments on NaCl free surface dissolution under loading.
社団法人資源・素材学会の論文
2010-02-25