本研究使用分子動力學(molecular dynamics, MD)模擬方法，模擬在超聲橢圓振動輔助切削(UEVAC)下，高熵合金AlCoCrFeNi的結構變化、剪應變分布及差排分布等特性，探討不同相角效應、振動頻率效應、振幅比效應、不同比例對機械特性所造成之影響。模擬結果顯示，隨著相位角的變化，工件的應變和應力略有不同；高應變和應力的原子區隨著振動頻率的升高和振幅比的減小而增加，高溫集中在切屑以及工件和工具之間的接觸區域；其中在UEVAC下工件的溫度分佈在振動頻率越高的情況下越為顯著，並且高溫原子區域隨著振動頻率的增加和振幅比的減小而增加；晶界對多晶的變形行為有很強的影響，晶界阻止了堆疊層錯和差排的演變。除此之外，隨著振動頻率的增加以及振幅比的降低，非晶結構中的原子區出現得更多；隨著振動頻率的增加、振幅比和相位角的減小，原子的數量趨於增加。這表示材料去除率越大，振動頻率越大，振幅比和相位角越小。

The molecular dynamics (MD) simulation method was used to simulate ultrasonic elliptical vibration-assisted cutting (UEVAC), structural changes, shear strain distribution and dislocation distribution characteristics of high-entropy alloy AlCoCrFeNi. The effects of different phase angle effects, vibration frequency effects, amplitude ratio effects and different ratios on mechanical properties are discussed. The simulation results show that the strain and stress of the workpiece are slightly different depending on the change of the phase angle, Atomic regions of high strain and stress increase with increasing vibrational frequency and decreasing amplitude ratio, High temperatures are concentrated in the chip and in the contact area between the workpiece and the tool, Among them, the temperature distribution of the workpiece under UEVAC is more significant when the vibration frequency is higher, and the high-temperature atomic region increases with increasing vibrational frequency and decreasing amplitude ratio, Grain boundaries have a strong influence on the deformation behavior of polycrystals, Grain boundaries prevent the evolution of stacking faults and dislocations. In addition to this, as the vibrational frequency increases and the amplitude ratio decreases, more atomic regions appear in the amorphous structure, the number of atoms tends to increase as the vibrational frequency increases and the amplitude ratio and phase angle decrease. Indicates that the greater the material removal rate, the greater the vibration frequency, the smaller the amplitude ratio and phase angle.

摘要 iii
Abstract iv
誌謝 vi
目錄 vii
圖目錄 x
表目錄 xii
符號說明 xiii
第1章 緒論 1
1.1 前言 1
1.2 研究動機與目的 2
第2章 文獻回顧 4
2.1高熵合金文獻回顧 4
2.2 分子動力學研究文獻回顧 5
2.3 奈米切削研究文獻回顧 6
第3章 研究方法 8
3.1 物理模型 8
3.2 分子動力學之基本理論 10
3.3 系綜觀念 11
3.4 原子間交互作用力與勢能函數 11
3.4.1勢能函數 11
3.4.2 勢能參數設定 14
3.4.3原子間鍵結 15
3.5速度預測法 16
3.5.1 Gear五階預測修正法 16
3.5.2 Verlet法 17
3.6 截斷半徑 19
3.6.1 Cell link表列法 20
3.6.2 Verlet表列法 21
3.6.3 Cell link結合Verlet表列法 22
3.7 週期邊界條件設定 23
3.7.1 最小映像法則 23
3.8 徑向分布函數 25
3.9 原子級應力 25
3.9 分子動力學模擬流程 26
第4章 結果與討論 28
4.1 切削過程分析 28
4.2 比例效應 34
4.3 振動頻率效應 39
4.4 振幅比效應 45
4.5 相角效應 50
4.6 實驗與模擬結果 55
第5章 結論與建議 57
5.1 結論 57
5.2 建議與未來展望 58
參考文獻 59
簡歷 70

 
圖目錄
圖 1 1高熵合金應用 2
圖 3 1高熵合金AlCoCrFeNi模型示意圖 8
圖 3 2二體勢能相互作用示意圖 13
圖 3 3截斷半徑示意圖 19
圖 3 4 Cell link表列法示意圖 20
圖 3 5 Verlet表列法示意圖 21
圖 3 6 Cell link表列法結合Verlet表列法示意圖 22
圖 3 7週期邊界條件示意圖 24
圖 3 8最小映像法則作用圖 24
圖 3 9分子動力學模擬流程圖 28
圖 4 1高熵合金AlCoCrFeNi切削過程之示意圖 29
圖 4 2高熵合金AlCoCrFeNi在切削過程之晶體演化圖與差排分布 30
圖 4 3高熵合金AlCoCrFeNi在切削過程之剪應變分布圖 31
圖 4 4高熵合金AlCoCrFeNi在切削過程之應力圖 32
圖 4 5高熵合金AlCoCrFeNi在切削過程之溫度變化 33
圖 4 6高熵合金AlCoCrFeNi在不同相角下切削過程之晶體演變圖 35
圖 4 7高熵合金AlCoCrFeNi在不同相角下切削過程之差排分布圖 36
圖 4 8高熵合金AlCoCrFeNi材料在不同比例之總差排長度圖 37
圖 4 9高熵合金AlCoCrFeNi材料在不同相角之應力圖 38
圖 4 10高熵合金AlCoCrFeNi在切削過程之不同比例的溫度變化 39
圖 4 11高熵合金AlCoCrFeNi在不同振動頻率下切削過程之晶體演變圖 40
圖 4 12高熵合金AlCoCrFeNi材料在不同振動頻率之切削力示意圖 41
圖 4 13高熵合金AlCoCrFeNi材料在不同振動頻率之差排分布圖 42
圖 4 14高熵合金AlCoCrFeNi材料在不同振動頻率之總差排長度圖 43
圖 4 15為高熵合金AlCoCrFeNi材料在不同振動頻率之應力圖 44
圖 4 16高熵合金AlCoCrFeNi在切削過程之不同相角的溫度變化 45
圖 4 17高熵合金AlCoCrFeNi在不同振幅比下切削過程之之晶體演變圖 46
圖 4 18高熵合金AlCoCrFeNi在不同振幅比下切削過程之之差排分布圖 47
圖 4 19高熵合金AlCoCrFeNi材料在不同振幅比之總差排長度圖 48
圖 4 20高熵合金AlCoCrFeNi材料在不同振幅比之應力圖 49
圖 4 21高熵合金AlCoCrFeNi在切削過程之不同振幅比的溫度變化 50
圖 4 22高熵合金AlCoCrFeNi在不同相角下切削過程之晶體演變圖 51
圖 4 23高熵合金AlCoCrFeNi在不同相角下切削過程之差排分布圖 52
圖 4 24高熵合金AlCoCrFeNi材料在不同相角之總差排長度圖 53
圖 4 25高熵合金AlCoCrFeNi材料在不同相角之應力圖 54
圖 4 26高熵合金AlCoCrFeNi在切削過程之不同相角的溫度變化 55

 
表目錄
表 3-1 高熵合金AlCoCrFeNi模型參數 9
表 3-2 Lennard-Jones potential參數表 14
表 4-1 AlCoCrFeNi的機械性能總結 56

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