由於現代的微奈米元件的製造，薄膜在基板上的成長已經是當前重要的研究。本文應用原子鑲嵌多體勢能的分子動力學模擬方法，研究濺鍍製程奈米銅薄膜成長的形貌，探討不同的製程參數下，薄膜的粗糙度及覆蓋率的影響，這些製程參數包含基板的溫度、沈積的速率、入射原子的能量及入射原子的角度，本文也呈現不同的基板大小的影響。模擬的結果顯示，在500 K的低溫與10-15 eV的高濺射能量，會有比較小的表面粗糙度及比較好的層覆蓋率，薄膜沈積完成後，薄膜基板系統會迅速趨於穩定。我們模擬較大的基板於室溫的情形，顯示薄膜亦能以二維的方式擬似層狀的成長，這些模擬的結果和早期的分子動力學模擬與實驗的觀察是一致的。另一方面，我們亦探討濺鍍奈米銅薄膜的殘留應力及薄膜基板之間界面的混合情形，除製程參數的影響外，也呈現不同的基板大小的影響。模擬的結果顯示，隨著基板溫度及入射原子能量的提高，薄膜基板之間界面混合的數量會增加，然而入射能量的影響比基板溫度來的顯著。電腦模擬執行的結果顯示，隨著沈積的時間，基板表面原子平均受力震盪於排斥力與吸引力之間，且基板尺寸愈大，基板表面原子平均受力就愈小。薄膜的殘留應力，隨著吸附原子或沈積時間的增加，會逐漸趨向於一個平緩的值；薄膜的殘留應力和基板溫度及入射原子能量是很有關聯的；隨著基板溫度或入射原子能量的提高，銅薄膜的殘留應力，由起始的拉應力遞減為壓應力，在500 K的低溫約為1 GPa，而在10-15 eV的高入射能量則約為-3.65 GPa至1.25 GPa之間變化。總結而言，濺鍍薄膜沈積製程參數的設定，基板溫度在500 K至600 K、濺鍍入射能量在10至15 eV、沈積速率不宜太小，約在4 atoms/ps上下，應可得到較好的表面性質與遭受較小的機械應力之高品質的薄膜。

The growth of thin films on substrate has become a field of much current research, because of the fabrication of many modern micro/nanometer devices. The morphology of growing nanometer-scale copper film by the sputtering process is studied using molecular dynamics (MD) simulation with embedded-atom method (EAM) many-body potential. We focus on the roughness and layer coverage for diverse deposition process parameters including substrate temperature, deposition rate, incident energy, and incident angle. This paper presents the effect of different substrate sizes. The results of simulation show smaller roughness and better layer coverage at low substrate temperature of 500K and high incident energy of 10-15eV. The film-substrate system becomes rapidly stabilized at the end of deposition. Our simulation shows that thin films can also grow with two-dimensional layer-by-layer-like way for larger size of substrate at room temperature. These simulated results are consistent with both earlier MD simulations and experimental observation. In the other hand, we have investigated the interfacial intrinsic residual stresses and interfacial mixing between substrate and films in sputtered copper films of a nanometer scale. This study presents the effect of different substrate sizes. The results of simulation reveal that the amount of interfacial mixing in film-substrate system increases after enhanced temperature of substrate or energy of incident atom while the influence of incident energy is more significant than substrate temperature. The performed computer simulations show that average force of substrate surface atoms with deposition time oscillates between repulsion and attraction. Moreover, the larger the size the smaller the force of substrate surface atoms. The residual stresses of thin films can tend towards a stead-state value with increasing adatoms gradually. The residual stresses of thin films are relevant to the substrate temperature and sputtered atomic energy in the deposition process. The residual stresses of copper films change from tensile to compressive, then back to tensile with temperature or energy enhanced. The residual stress is about 1 GPa at 500 K and ranges from -3.65 GPa to 1.25 GPa at energy of 10-15 eV. Consequently, we may get a good film of better surface properties and smaller mechanical stress for sputtered deposition at constant-temperature substrate of 500-600 K, incident energy of 10-15 eV and deposition rate of about 4 atoms/ps.

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