飛秒雷射加工的過程，會使材料吸收巨大的雷射能量而產生電子游離，讓表面局部累積高密度正電荷，產生庫侖爆炸反應，進而達到加工目的。由於庫侖爆炸過程僅歷時10-12秒左右，故無法由實驗觀測到各種動態行為，而本文則透過分子動力學方法(Molecular Dynamics - MD)分別模擬不同晶向(FCC(100)和FCC(110))的固體氙在庫侖爆炸後之各種熱學、力學及材料性質，包含熱波、應力波、結構缺陷、塑性變形、燒蝕深度、彈射團簇分佈等，由百萬原子規模之系統模擬進行平行計算後，觀察到熱波的傳遞速度比應力波來的慢，且發現熱衝擊波和應力波朝FCC最密堆積原子<110>方向傳遞特別得快。最後提出一些改進分子動力學的改進方法當做未來進一步的研究‧

This thesis presents a study on the simulation of femtosecond laser machining on xenon solid. When the laser pulse hits into the materials, Coulomb explosion appears instantly on the material surface, and subsequently the outermost valence electrons in the chemical bonds ablate from the atoms. The chemical bonds among the atoms was breaked due to the electrostatic repulsion among the positive-charged ions, and the explosion produces high-energetic ions. The action time of the laser beam is so short such that the materials would ablate locally due to the produced huge pulse energy. In the simulation of laser processing the thermal variation, plastic deformation and defects in the lattice structure of the xenon materials are studied. The model consists of millions of particles and parallel computing approach is used. It is found that the propagations of thermal wave and stress wave are relevant to the lattice arrangement. The energy decreases with increasing time. The propagating speed of thermal wave is slower than the that of stress wave. Some improved methods for the calculation of molecular dynamics simulation are proposed at the last chapter for further studies in the future.

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