本文以分子動力學觀察奈米薄膜沉積時的物理機制及以平行計算的方法探討模擬時的尺寸效應，所模擬的製程包含蒸鍍、濺鍍、離子團束沉積及大馬士革製程，所探討的製程參數包含沉積速率、沉積動能、沉積角度及基板溫度。由蒸鍍與濺鍍製程模擬的結果可知，沉積速率在入射動能較小的蒸鍍製程裏對薄膜結構並無明顯影響，但在高入射動能的濺鍍製程卻存在一最佳化沉積速率區間，讓薄膜的結構達到最佳的狀態;高入射動能及較高的基板溫度有利於薄膜以二維方式成長，減少表面的粗糙度;入射角度大於45度後遮蔽效應明顯，不利於薄膜表面的平坦化。由離子團束沉積製程的模擬結果可得，基板原子運動行為、力及能量的傳遞會沿著結構的滑移平面進行。由大馬士革製程的模擬結果，可發現加大入射動能以凹槽底部向上填充的方式填滿凹槽，而增加溫度則以原子擴散方式填滿凹槽。平行計算用來加大我們大馬士革製程的模擬尺寸與延長模擬時間，平行計算的結果，與較小模型比較，發現較小入射動能與較高的基板溫度將造成較明顯的尺寸效應。最後我們提出分子動力學方法的瓶頸及改進的方法，作為今後努力的方向。

　　This study is focused on the investigation of the physical mechanism about the nano thin film deposition using molecular dynamics and the phenomena of the size effect in molecular dynamics using parallel computing. The process parameters in the simulation are including deposition rate, incident energy, incident angle, and the substrate temperature. The simulated PVD processes contain evaporation, sputtering, ionized cluster beam deposition, and Damascene process. From the simulated results about the evaporation and the sputtering, deposition rate has no influence on the film structure in the evaporation process, but there would be an optimal range of deposition rate to obtain high quality film structure in the sputtering process; higher incident energy and substrate temperature will promote the film to grow in a two-dimensional mode and the smoother film surface will be obtained; larger incident angle encourages the self-shadowing effect, and it is not beneficial for the smoothing of the film surface. In ionized cluster beam deposition process, the transforms of the force, kinetic energy, and atom migration induced by the impact between the cluster and the substrate are along the close packed direction of the structure. In Damascene process, the trench will be filled from the bottom to the opening at higher incident energy and the void existing in the trench could be free by the atom diffusion at higher substrate temperature. The size effect in the Damascene simulation will be investigated by parallel computing. The simulation model will be enlarged and the simulation time domain will be prolonged by parallel computing. Comparing the simulated results from the smaller and the larger model, the size effect will appear obviously at smaller incident energy and the elevation of the substrate temperature. Finally, the bottlenecks of the molecular dynamics simulation will be carried out, and the state-of-the-art ways overcoming these bottlenecks are also shown to be our future works.

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