臺灣博碩士論文加值系統

奈米多孔金屬在多方領域都擁有不小的應用潛力，如隔熱、導熱、電化學、抗衝擊、能量吸收和感測器等。奈米多孔金屬受熱時原子會震盪加速，互相吸引而導致韌帶粗化和整體孔隙率下降，因此奈米多孔金屬在製備上常使用此熱粗化的方式來達到控制韌帶尺寸和孔隙率的目的。本文主要聚焦於升溫速率效應對奈米多孔金之熱粗化機制和其機械特性的影響。在奈米多孔金的模型建構上，首先使用耗散粒子動力學模擬旋節線分離現象以得到其基本的構型，並轉換回分子動力學模擬系統，於NPT系綜(等溫等壓)進行常溫能量釋放。在熱粗化的模擬上，先以六種不同的升溫速率從室溫個別加熱至溫度800 K，然後再以統一的冷卻速率降至常溫，觀察過程中韌帶的發展和其內部結構的變化。模擬結果顯示原子在粗化過程主要會往韌帶的質心方向流動，其流動方式也會受到鄰近韌帶的分布影響而變化。升溫速率存在著一個臨界值，低於此臨界值後粗化程度會減緩，升溫速率低於此臨界值的粗化程度則會繼續增加。先前的文獻已顯示韌帶尺寸越大則強度越低，但在熱粗化下後韌帶會成長，其強度卻反而變得越高。造成熱粗化前後的機械強度和韌帶尺寸的關聯性改變可能的原因是因為熱粗化也會使整體的孔隙率下降，當升溫速率越慢，孔隙率下降的越多，所以其拉伸和壓縮的強度因而增加。在承受衝擊負載下，低孔隙率的多孔金因為其密度較接近實心塊體而會出現衝擊波造成的裂紋，而高孔隙率則是隨著衝擊波而崩塌成實心結構。隨著衝擊波行進，崩塌的部分會持續增加，直到衝擊波完全被轉化為塑形能，這也暗示著高孔隙率受到衝擊後的應變率會明顯高於低孔隙率。對高孔隙率的多孔金進行短時間的熱粗化可以明顯提升其抗衝擊能力以及能量吸收能力。

Nanoporous metals have potential applications in various fields, such as thermal insulation, thermal conductivity, electrochemistry, impact resistance, energy absorption, and sensors. When the nanoporous metal is heated, the atoms will oscillate and accelerate, attracting each other, which leads to the coarsening of the ligament and the decrease of the overall porosity. Therefore, the thermal coarsening method is often used in the preparation of nanoporous metal to achieve the purpose of controlling the size and porosity of the ligament. . This paper mainly focuses on the effect of heating rate on the thermal coarsening mechanism and mechanical properties of nanoporous gold. In the model construction of nanoporous gold, dissipative particle dynamics are used to simulate the spinodal separation phenomenon to obtain its basic configuration, and the energy release at room temperature is carried out in the NPT ensemble (isothermal isobaric). In the simulation of thermal coarsening, the ligaments were individually heated from room temperature to a temperature of 800 K at six different heating rates, and then cooled to room temperature at the same cooling rate to observe the development of the ligament and the changes in its internal structure during the process. The simulation results show that atoms mainly flow towards the centroid of the ligament during the coarsening process, and the flow pattern is also affected by the distribution of adjacent ligaments. There is a critical value of the heating rate between 0.25 and 0.625 K/ps, and the coarsening degree will slow down when approaching this critical value, and the coarsening degree will continue to increase when the heating rate is lower than this critical value. Previous literature has shown that the larger the ligament size, the lower the strength, but after thermal coarsening the ligament grows and becomes stronger. The possible reason for the change in the correlation between mechanical strength and ligament size before and after thermal coarsening is that thermal coarsening also reduces the overall porosity. When the heating rate is slower, the porosity decreases more, so its tensile and The strength of the compression will be increased. Under shock loading, porous gold with low porosity will experience cracks caused by shock waves because its density is closer to that of a solid block, while high porosity will collapse into a solid structure with shock waves. As the shock wave travels, the collapsed part will continue to increase until the shock wave is completely converted into plastic energy, which also means that the strain rate of high porosity after shock is significantly higher than that of low porosity. Short-term thermal coarsening of porous gold with high porosity can significantly improve its impact resistance and energy absorption.

目次
摘要 i
Abstract ii
致謝 iv
目次 v
圖目次 viii
表目次 x
符號表 xi
第1章 序論 1
1-1 前言 1
1-2 文獻回顧 4
(1). 分子動力學文獻回顧 4
(2). 多孔材料文獻回顧 5
1-3 研究動機 7
第2章 研究理論 9
2-1 分子動力學基本理論 9
2-2 原子間作用力與勢能函數 10
2-3 嵌入式原子模型(Embedded atom model, EAM) 11
2-4 系綜 12
2-5 初始速度設定與速度修正 12
2-6 溫度修正與壓力修正 13
2-7 截斷半徑法 13
2-8 表列法 14
(1). Verlet表列法 14
(2). Cell link表列法 16
(3). Cell link表列法與Verlet表列法結合 17
2-9 週期性邊界條件 18
2-10 最小映像法則(Minimum image criterion) 20
2-11 原子級應力 21
(1). Virial stress 21
(2). von-Mises stress 22
2-12 旋節線分離(Spinodal decomposition) 23
2-13 耗散粒子動力學(Dissipative particle dynamics, DPD) 24
2-14 晶體結構分析 25
2-15 表面網格建立 25
第3章 物理模型與參數設定 26
3-1 物理模型 26
3-2 熱處理與熱粗化 30
3-3 拉伸與壓縮模型 34
3-4 衝擊試驗模型 35
第4章 結果與討論 38
4-1 粗化變形機制 38
4-2 粗化過程的結構分析 41
(1). 粗化過程的孔隙率 41
(2). 粗化過程的表面原子數 42
(3). 升溫速率與粗化程度的關係 43
4-3 粗化過程的內部原子結構轉變 46
4-4 拉伸與壓縮試驗 48
4-5 衝擊試驗 56
(1). 孔隙率於衝擊試驗之影響 56
(2). 粗化對衝擊試驗之影響 56
第5章 結論 70
參考文獻 71


 
圖目次
圖 1 1.奈米多孔金薄膜於燃料電池示意圖 [7] 2
圖 1 2.多孔材料示意圖 [12] 3
圖 1 3.開孔型多孔鋁 [12] 6
圖 1 4.閉孔型多孔鋁 [12] 7
圖 2 1.原子座標向量 [44] 10
圖 2 2.截斷半徑示意圖 14
圖 2 3.Verlet鄰近表列半徑示意圖 15
圖 2 4.時間複雜度比較圖 16
圖 2 5.Cell link表列法晶胞劃分示意圖 17
圖 2 6.Verlet表列法結合Cell link表列法示意圖 18
圖 2 7.二維雙方向週期性邊界之映象示意圖 19
圖 2 8.一維單方向週期性邊界支映像示意圖 19
圖 2 9.最小映像法則示意圖 20
圖 2 10.原子運動對平面m的衝量變化示意圖 21
圖 2 11.原子間作用力對平面m造成的衝量變化示意圖 22
圖 2 12.von-Mises應力示意圖 [53] 23
圖 2 13.旋節線分離示意圖 24
圖 2 14.奈米多孔金模擬模型(a)四面體元素網格(b)網格平滑化 [60] 25
圖 3 1. 控制旋結線分離演化時間韌帶演化圖 27
圖 3 2.FCC結構多孔奈米金成型流程圖 28
圖 3 3.奈米多孔金300 K平衡後圖 28
圖 3 4.韌帶與比表面積關係 29
圖 3 5.升溫速率0.192 K/ps粗化動態圖 31
圖 3 6. 升溫速率0.25 K/ps粗化動態圖 31
圖 3 7. 升溫速率0.357 K/ps粗化動態圖 32
圖 3 8. 升溫速率0.625 K/ps粗化動態圖 32
圖 3 9. 升溫速率2.5 K/ps粗化動態圖 33
圖 3 10. 升溫速率25 K/ps粗化動態圖 33
圖 3 11.拉伸/壓縮示意圖 34
圖 3 12.衝擊模型複製示意圖 36
圖 3 13.衝擊示意圖 37
圖 4 1. ZY方向中心切片原子流向圖 39
圖 4 2.外側局部原子流向圖 40
圖 4 3. (a)粗化前韌帶。(b)粗化後韌帶與韌帶成長方向。(c)韌帶與節點原子流向。 40
圖 4 4.孔隙率與時間關係圖 41
圖 4 5.升溫過程中孔隙率與溫度關係圖 42
圖 4 6.升溫過程表面原子數與溫度關係圖 43
圖 4 7.溫度與時間單位躍階圖 44
圖 4 8.升溫速率與孔隙率變化量關係圖 45
圖 4 9.各升溫速率於800 K時的平均每秒孔隙率變化量 45
圖 4 10.升溫速率與HCP比例圖 46
圖 4 11.HCP比例與溫度關係圖 47
圖 4 12.升溫速率0.192 K/ps拉伸動態圖 48
圖 4 13. 升溫速率0.25 K/ps拉伸動態圖 49
圖 4 14.升溫速率0.357 K/ps拉伸動態圖 49
圖 4 15. 升溫速率0.625 K/ps拉伸動態圖 50
圖 4 16. 升溫速率2.5 K/ps拉伸動態圖 50
圖 4 17. 升溫速率25 K/ps拉伸動態圖 51
圖 4 18.升溫速率0.192 K/ps壓縮動態圖 51
圖 4 19.升溫速率0.25 K/ps壓縮動態圖 52
圖 4 20.升溫速率0.357 K/ps壓縮動態圖 52
圖 4 21.升溫速率0.625 K/ps壓縮動態圖 53
圖 4 22.升溫速率2.5 K/ps壓縮動態圖 53
圖 4 23.升溫速率25 K/ps壓縮動態圖 54
圖 4 24.拉伸應力應變圖 54
圖 4 25.壓縮應力應變圖 55
圖 4 26.平均韌帶直徑與升溫速率關係圖 55
圖 4 27.孔隙率70 %無粗化動能分布動態圖 57
圖 4 28.孔隙率50 %無粗化動能分布動態圖 57
圖 4 29.孔隙率30 %無粗化動能分布動態圖 58
圖 4 30.孔隙率70 %有粗化動能分布動態圖(使用25 K/ps升溫速率粗化後) 58
圖 4 31. 孔隙率50 %有粗化動能分布動態圖(使用25 K/ps升溫速率粗化後) 58
圖 4 32. 孔隙率30 %有粗化動能分布動態圖(使用25 K/ps升溫速率粗化後) 59
圖 4 33. 孔隙率50 %有粗化動能分布動態圖(使用0.625 K/ps升溫速率粗化後) 59
圖 4 34. 孔隙率30 %有粗化動能分布動態圖(使用0.192 K/ps升溫速率粗化後) 59
圖 4 35. 實心金衝擊試驗動能分布動態圖 60
圖 4 36.變型區域分布圖。 60
圖 4 37.孔隙率30 %(無粗化)衝擊波受孔隙影響圖。(a)動能集中於孔隙處。(b)衝擊波經過孔隙後變得不一致。 61
圖 4 38.孔隙率30 %(無粗化)體積應變分布與裂紋圖 61
圖 4 39. 孔隙率30 %(無粗化) 體積應變分布與裂紋剖面圖 62
圖 4 40.衝擊距離與平均原子動能關係圖。(a)70 % (b)50 % (c)30 % (d)70’ % (e)50’% (f)30 ’% (g)0 % (h)50 %升溫速率0.625 K/ps (i)30 %升溫速率0.192 K/ps。其中70’ %、50’ %與30’ %代表經過25 K/ps升溫速率粗化。 63
圖 4 41.衝擊距離與平均原子溫度關係圖。(a)70 % (b)50 % (c)30 % (d)70’ % (e)50’ % (f)30’ % (g)0 % (h)50 %升溫速率0.625 K/ps (i)30 %升溫速率0.192 K/ps。其中70’ %、50’ %與30’ %代表經過25 K/ps升溫速率粗化。 64
圖 4 42.衝擊距離與平均原子位能關係圖。(a)70 % (b)50 % (c)30 % (d)70’ % (e)50’ % (f)30 ’ % (g)0 % (h)50 %升溫速率0.625 K/ps (i)30 %升溫速率0.192 K/ps。其中70’ %、50’ %與30’ %代表經過25 K/ps升溫速率粗化。 65
圖 4 43. 衝擊距離與平均原子速度關係圖。(a)70 % (b)50 % (c)30 % (d)70’ % (e)50’ % (f)30 ’ % (g)0 % (h)50 %升溫速率0.625 K/ps (i)30 %升溫速率0.192 K/ps。其中70’ %、50’ %與30’ %代表經過25 K/ps升溫速率粗化。 66
圖 4 44.各孔隙率(無粗化)應變時間關係圖 67
圖 4 45.各孔隙率(無粗化)應力時間關係圖 67
圖 4 46.各孔隙率衝擊前HCP結構比例圖 68
圖 4 47.各孔隙率衝擊前總差排長度圖 68
圖 4 48.應變時間關係圖 69
圖 4 49.應力時間關係圖 69

表目次
表 1. 各升溫速率粗化後尺寸表 30

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