液態鎵的動力學性質和其作用位能之關係

Abstract

本篇論文致力於利用分子動力模擬，探討真實世界中液態鎵在溫度為973K時，粒子間那部分的作用力才是決定液態鎵結構及動力學的主軸。我們把液態鎵粒子作用位能以區段式個別討論，根據液體的一些動力學性質特性，如:粒子徑向分佈函數、靜態結構因子、粒子速度相干函數、系統密度隨時間波動函數、動態結構因子、粒子流動之縱向和橫向分量相干函數和系統粘滯力…等等，比較各區段對不同物理量之變化，最後結論為粒子間排斥力對液態鎵的結構和動力學性質影響最深。

In this thesis, the roles of different parts of the pseudo-potential of liquid gallium have been studied through the molecular dynamics simulation. By comparing different physical quantities, including the radial distribution function, the static structure factor, the velocity autocorrelation function, the density fluctuation function, the dynamics structure factor, the longitudinal and transverse current correlation function, etc., we conclude that the repulsive part of the pseudo-potential dominates the structure and the dynamical properties of gallium liquid at T=973K.