近年來，超大規模集成電路中開發新的佈線材料需求有顯著的增加，而銅與鋁相比之下，銅擁有較低的電阻率和優異的電遷移電阻。然而器件在運作時銅會擴散到錫層並且形成不利於結構疲勞強度之金屬間化合物。因此需要在銅與錫之間加入擴散阻障層，以抑制銅擴散後與錫的反應。金屬玻璃薄膜在微觀尺度下屬非晶態之結構，具有原子不易擴散的特性，可在晶片封裝時作為一中間層，藉以阻擋金屬基材與矽層界面間的相互反應。因此本研究的重點在於模擬銅鋯基二元金屬玻璃接作為擴散阻障，並且在下方接多晶銅於微奈米尺度下進行拉伸與剪切試驗，探討其機械性質與擴散行為。在模擬方法上，使用分子動力學與FS (Finnis-Sinclair)勢能函數作為理論基礎，並配合開放式軟體LAMMPS做為輔助工具。結果顯示隨著冷卻速率的降低，各種銅鋯金屬玻璃的非晶態結構比例會越低。而在拉伸與剪切試驗的結果，呈現出淬火速率愈低其極限應力值會愈大的現象，但應力應變曲線取決於材料本身的晶體結構，因此極限應力值之間並沒有很大的差異。在不同銅鋯比例的拉伸與剪切的情形下，會隨著銅原子的含量愈高，其極限應力也會愈大。在溫度方面，材料的極限應力強度均隨系統溫度的上升而下降，材料的延性會越好。另外，本研究在材料交接處隨機性取出5%的原子數以作為材料缺陷，結果顯示各不同比例之銅鋯金屬玻璃的極限應力均有下降的情形，其中下降幅度最大的為Cu64Zr36。最後在擴散模擬中，發現當淬火速率較高以及含銅量愈高時，阻障效果也較好，而系統在高溫時會降低阻障層性能。經過綜合比較，本研究最好的金屬玻璃阻障層為Cu64Zr36材料。

In this thesis, the effects of quenching rate and alloy ratio on the mechanical properties and diffusion mechanism of binary copper-zirconium polycrystalline copper under uniaxial tensile and shear tests were investigated. Molecular dynamics simulations were carried out using the program package LAMMPS with FS (Finnis-Sinclair) potential. The results show that as the cooling rate decreases, the proportion of the amorphous structure of various copper-zirconium metal glasses becomes decreased. The results of the tensile and shear tests show that the lower the quench rate, the higher the ultimate stress value. In the case of different alloy ratios of copper to zirconium, the higher the content of copper atoms, the greater the ultimate stress. The ultimate stress of material decreases as the temperature of the system increases, and the ductility of the material will be better. In addition, in this thesis, 5% of the atoms were randomly taken out as the material defect around the material interface, and the results showed that the ultimate stress of copper-zirconium metal glass in all different alloy ratios decreased. Finally, in the diffusion simulation, it was found that when the quench rate and the copper content are higher, the barrier effect becomes better. On the other hand, the performance of the barrier layer tends to be worse at higher temperatures. After a comprehensive comparison, it was found that the best the best metallic glass barrier layer in this thesis is Cu64Zr36.

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