微觀尺度模擬計算金屬薄層與聚酰亞胺材料特性

Abstract

隨著科技的發展，計算機擁有更強大的運算能力以及更快速準確的演算法，因此，利用計算機模擬材料特性日益重要也具有可靠性。本論文利用密度泛函理論及分子動力學探討微米及奈米尺度下材料特性。利用密度泛函理論，可以得到金與銀塊材與薄膜的光學特性，其中發現並了解隨著尺寸改變的非等向性光學特性。利用分子動力學，可以計算聚酰亞胺的熱力學與機械材料特性，秩序度參數在材料模擬上具有非常大的影響，並且從中了解結構與材料特性關係。

Due to the development of the powerful computation algorithm and device, the material modeling is getting more important and reliable. In this thesis, the density functional theory and molecular dynamics are used to study the microscale and nanoscale material properties. By using the density functional theory, the optical properties of gold and silver in bulk and thin film phases are demonstrated. The size-dependent and anisotropic permittivity of thin film are found. By using the molecular dynamics, it is found that the order parameter is an important issue to simulate the material properties due to the strongly orientation-dependent phenomena of properties. Furthermore, the relation of the structure and properties is discussed.