本文發展之分子靜力學三維準穩態奈米級切削模擬模式，進行以AFM探針之圓錐刀具奈米切削第一道次及第二道次之單晶矽V型溝槽之模擬分析，並探討AFM探針之圓錐刀具對第一道次及第二道次不同的切削深度切削單晶矽V型溝槽所產生之下壓力與切削力的影響，本文創新模擬三維準穩態分子靜力學奈米級切削模擬模式模擬切削第二道次，首先材料假設為一個尚未切割的完整晶格單晶矽材料，被切削過第一道次,而產生了一道V型溝槽,並假設忽略第一道次切削過程中所造成的原子堆積，而第二道次所使用的分子靜力學三維準穩態奈米奈米切削模式，所撰寫的第二道次切削主程式使用的編碼方式，是當在編碼時，由原始單晶矽工件中完整的各原子之編碼，去除第一道次V型溝槽移除之原子，並判別其移除原子之位置及原始編碼，再將其從原始編碼中移除，再將此原子後面編碼的原子依順補上新的編碼以完成第二道次各原子的編碼。依此新的第二道次各原子編碼，再對第二道次V型溝槽進行切削模擬，而模擬出第二道次V型溝槽之切削力與下壓力。本文再應用原子力顯微鏡(AFM)鑽石探針為刀具，進行奈米切削單晶矽基板表面V型溝槽之實驗及分析，以不同軸向比下壓能之觀念，使用單晶矽基板奈米級V型溝槽的切削力與下壓力之理論模式，估算第一道次及第二道次V型溝槽之切削力與下壓力，並與前述的分子靜力學三維準穩態奈米級切削模擬模式模擬第一道次與第二道次V型溝槽所得之切削力與下壓力比較，驗證本文的模擬模式及結果為合理的。本文應用力平衡之概念，求出原子變形位移的位置之後，配合本文有限元素的形狀函數概念，對晶格分割出等應變四面體，即可求得切削工件之三維等效應變。再配合奈米級薄膜拉伸數值實驗之應力-應變曲線經回歸處理後所得之塑流應力-應變(flow stress – strain)關係式，帶入後得到等效應力。本文所發展之塑性變形熱可由被切削工件單晶矽之等效應力與等效應變之乘積計算出。本文將各元素所計算塑性熱源之提升溫度，再進一步平均到各原子上，得到原子位置節點的提升溫度。再加上假設之室溫，即可得到單晶矽塑性熱源，所產生最後溫度場之分佈。

The paper develops a simulation model of three-dimensional quasi-steady molecular statics nanocutting to carry out simulation and analysis of nanocutting of V-shaped groove on single-crystal silicon (Si) for the 1st and 2nd passes by a conic cutting tool of AFM probe, and explores the effects of the conic cutting tool of AFM probe on the down force and cutting force produced on V-shaped groove of single-crystal Si at different cutting depths during the 1st and 2nd passes. The paper innovatively simulates cutting of the 2nd pass using simulation model of three-dimensional quasi-steady molecular statics nanocutting. First of all, the material is supposed to be a complete-lattice single-crystal material not being cut yet. After it has been cut for one pass, a V-shaped groove is produced. It is supposed to neglect accumulation of atoms caused by 1st cutting process. For the model of three-dimensional quasi-steady molecular statics nanocutting used for the 2nd pass, the coding way used in the written main progrom of the 2nd cutting pass is that during coding of the various perfect atoms in the original single-crystal Si workpiece, the atoms removed from V-shaped groove during the 1st pass is taken away, and the positions and original codes of the removed atoms are distinguished. After they are removed from the original codes, the atoms coded after these atoms are sequentially added with new codes, completing the coding of different atoms for the 2nd pass. Based on the new coding for different atoms of the 2nd pass, simulation of cutting of V-shaped groove is carried out for the 2nd pass, and the cutting force and down force on V-shaped groove during the 2nd pass are simulated. The paper further applies AFM diamond probe as a cutting tool to conduct experiment and analysis of nanocutting of V-shaped groove on the surface of single-crystal Si substrate. Employing the concept of specific down force energy (SDFE) of different axles, the paper uses SDFE theoretical models of different axes of estimating cutting force and down force for nanocutting of V-shaped groove on single-crystal Si substrate, and estimates the cutting force and down force for cutting of V-shaped groove during the 1st and 2nd passes. The estimated results are compared with the cutting force and down force obtained from simulation of cutting of V-shaped groove for the 1st and 2nd passes using the abovementioned simulation model of three-dimensional quasi-steady molecular statics nanocutting, veritying that the simulation model and simulation results of the paper are reasonable. After applying the concept of force balance to find the positions of the deformed and displaced atoms, the paper uses the concept of shape function of finite element to divide the lattices in an equivalent-strain tetrahedron, and acquire three-dimensional equivalent strain of the cut workpiece. After regression treatment of stress-strain curve in the experiment of numerical value of nanoscale thin film tension, the flow stress-strain relational equation is achieved. After substitution, equivalent stress is acquired. The plastic deformation heat developed by the paper can be calculated by achieving the product from multiplying the equivalent stress by the equivalent strain of the cut single-crystal Si workpiece. The paper further equalizes the increased temperature of plastic heat calculated from different elements onto different atoms. Then the increased temperature at the position nodes of atoms can be acquired. After addition of the supposed room temperature, the distribution of final temperature field produced from plastic heat of single-crystal Si can be obtained.

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