在液態鎵模型中結構次序之量化

Abstract

為了量化描述物質結構在影像上資訊的數學參數，包括可以了解整體性的結構次序的oreintational order parameter和translational order parameter，可以判別固體堆垛的local orientational order parameter，我們利用這些參數來探討在不同熱力學狀態下，液態鎵模型的系統結構次序。Orientational order parameter 可以了解整體性的結構次序，translational order parameter探討系統在長距離內平移性結構次序，而local orientational order parameter 可探討區域性結構次序，並當成協助判斷固體堆跺的方法。我們探討了在不同溫度、密度下結構參數以及固體堆垛形成，並探討了Friedel oscillations的影響。

In this thesis, in order to quantitatively describe the structure order in a model of liquid Ga, several order parameters have been used, including translational order parameter and orientational order parameter, which characterize the global structures, and the local orientational order parameter, which is used to analyze the cluster formation. In terms of these order parameters, we investigate the structure orders of the model potential at various thermodynamic states. For the model and the repulsive core only of the model, the variations of these order parameters and the cluster formation with temperature and densities are presented, so that the effects due to the Friedel oscillations are obtained and discussed.