本文以分子動力學模擬半導體製程，希望藉由理論模擬的方式提供最佳的製程參數，並期望能有效的節省製作成本。模擬離子團簇束製程製作Al2O3沉積磁性薄膜，由結果發現入射的Al2O3團簇愈小，薄膜中結構完整的Al2O3愈多；由小的入射動能沉積出的薄膜，表面粗糙度隨入射動能增加而變小，當入射動能大於產生最小粗糙度的入射動能時，粗糙度隨入射動能增加而變大。在Co/Cu雙層結構退火處理模擬中，發現由於Co原子的熔點高於Cu原子，故在流動及擴散的能力較不如Cu原子，因此Co/Cu交界面處之粗糙度在退火處理的過程中，對溫度的變化較不如Cu薄膜表面來的敏感；然而，在Co/Cu交界面處之擴散情況卻也會隨著退火處理溫度的增加，Co原子與Cu原子混合的程度也會隨著增加。

This article refers that by using molecular dynamics to simulate semiconductor production procedure is hopeful to provide a best production procedure parameter through theory simulation and anticipate retrenching the producing cost effectively. The simulation of the Ionized Cluster Beam Deposition (ICBD) produces Al2O3 deposition magnetism thin film and from the outcome it can find that the smaller the incident Al2O3 cluster is, the more Al2O3 of the complete structure in the thin film is ; The thin film whose roughness of the surface will become smaller following the increased incident energy is deposited from small incident energy. When the incident energy is higher than the incident energy which brings the smallest roughness, the roughness will get bigger following the increased incident energy. From the simulation of the annealing treatment in the Co/Cu two-layer structure, it can find that since the melt of Co Atom is higher than Cu Atom, the efficiency of the fluidity and the migration of Co Atom is less good than Cu Atom. Therefore in the process of the annealing treatment, the roughness of the Co/Cu interface is less sensitive to the variety of the temperature than the surface of the Cu thin film; however, the migration status in the Co/Cu interface will be increased following the temperature of annealing treatment and the intermixture status of Cu Atom and Cu Atom will be raised as well.

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