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首页> 外文期刊>Crystal growth & design >Behavior of the Chemical Potential in Calcite and Magnesite Crystals: A Damped Harmonic Oscillation
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Behavior of the Chemical Potential in Calcite and Magnesite Crystals: A Damped Harmonic Oscillation

机译:方解石和菱镁矿晶体中化学势的行为:阻尼谐波振荡。

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The behavior of the chemical potential of the species CaCO3 and MgCO3 in proximity of the (10.4) crystal, face of calcite and magnesite is determined at the quantum-mechanical level by adopting a recent calculation strategy conceived in our research laboratory. A very peculiar trend of this quantity from the (10.4) surface to the center of the calcite and magnesite crystals was observed. The highest value of the chemical potential is related to the surface layer, while the lowest one is in correspondence to the underlying layer. Interestingly, the chemical potential converges to the bulk value via a damped oscillatory behavior (DOB). We observed that such DOB is strongly related to the structural modification of the slab caused by the presence of the surface, which produces a damped oscillating behavior of the interplanar distances, d(10.4), very similar to the one described for the chemical potential. The implications of this finding are discussed.
机译:CaCO3和MgCO3物种在(10.4)晶体,方解石和菱镁矿表面附近的化学势行为是通过采用我们研究实验室构想的最新计算策略在量子力学水平确定的。从(10.4)表面到方解石和菱镁矿晶体的中心,观察到该数量的非常特殊的趋势。化学势的最高值与表面层有关,而最低的则与下面的层相对应。有趣的是,化学势通过阻尼振荡行为(DOB)收敛到总体值。我们观察到,这种DOB与表面的存在引起的板坯的结构改性密切相关,这会产生晶面间距d(10.4)的阻尼振荡行为,与所述化学势非常相似。讨论了这一发现的含义。

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