本論文研究的主要目的為探討在銅化學機械研磨製程中，設計銅矽基板與阻障層模型進行模擬，並使用二氧化矽磨粒與銅金屬導線置於不同研磨液成分的條件下，搭配不同的研磨壓力與磨耗速度，分析材料在奈米尺度下的摩擦行為與化學反應。本研究使用分子動力學與模擬化學反應的ReaxFF勢能函數，並搭配數值模擬軟體LAMMPS作為工具，分別建置於三種不同研磨液，分別是純水、純過氧化氫與雙氧水，並探討二氧化矽磨粒對銅表面在不同研磨壓力與不同磨耗速度下之奈米磨擦模擬。模擬結果顯示，無論使用何種研磨液，都可以發現到兩種磨耗機制，分別是銅原子與銅原子之間的化學反應，以及銅原子與氧原子之間的化學反應。當研磨液為雙氧水時，化學反應所生成的化合物最為豐富且最劇烈，發現了氫氧根離子與氧氣的生成，銅表面被研磨液潤滑過後，更利於奈米磨擦行為。因此，雙氧水研磨液研磨能力是最強的，平均摩擦力也最大，同時顯示出共價鍵的數量會影響摩擦力的大小，以及Stick-slip現象。另外觀察到研磨壓力會影響到銅原子的移除率，遠大於改變磨耗速度。而對於平均摩擦力來說，可以發現隨著研磨壓力的增加或是磨耗速度的提升，皆可以提升平均摩擦力。最後探討出雙氧水研磨液在不同濃度下，有助於提高銅原子移除率，結果顯示，當過氧化氫濃度提高時，不但無法增加銅原子的移除率，反倒會有下降的趨勢。以及測試雙氧水研磨液濃度，分別為30%、50%及70%時的磨耗效果，結果顯示，雙氧水研磨液濃度為30%時是最好的。

This thesis utilizes the design of the copper-silicon substrate and the barrier layer model for the simulation of the copper chemical mechanical polishing process(CMP). By using molecular dynamics and ReaxFF potential energy functions for simulating chemical reactions were used, and the numerical simulation software LAMMPS was used as a tool to build three different slurries, namely pure water, pure hydrogen peroxide, and hydrogen peroxide, and to simulation of nano-friction of abrasive particles on copper surface under different grinding pressures and different wear rates. The simulation results show that no matter what kind of slurry is used, two wear mechanisms can be found. Therefore, the polishing ability of the hydrogen peroxide slurry is the strongest, and the average friction force is also the largest. In addition, it was observed that the grinding pressure affects the removal rate of copper atoms much more than changing the wear rate. As for the average friction force, it can be found that the average friction force can be improved with the increase of the grinding pressure or the increase of the wear speed. Finally, it is discussed that the hydrogen peroxide slurry can help to improve the removal rate of copper atoms under different concentrations. And test the wear effect when the concentration of the hydrogen peroxide slurry is 30%, 50% and 70%, respectively. The results show that the concentration of the hydrogen peroxide slurry is 30% is the best.

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