本研究透過Buckingham勢能的分子動力學研究xCaO-(1-x-y)B2O3-ySiO2玻璃的玻璃成份、結構及其性質間關係，其中x的範圍在0.4~0.5之間，y的範圍在0.1~0.4之間。隨著K值([SiO2/B2O3])或CaO mol%的上升，硼氧多面體、矽氧多面體及玻璃修飾劑(CaO)鄰近環境的網路結構有極大的變化。模擬結果顯示玻璃成份與線性熱膨脹係數(αL)、玻璃轉換點(Tg)、彈性模數(E)、體積模數(B)、剪切模數(G)及熱導係數(λ)間的關係與玻璃網路結構呈密切相關，後續藉由固態核磁共振光譜(SSNMR)及X光吸收光譜分析玻璃形成劑與玻璃修飾劑在玻璃中隨著成份改變的變化趨勢，並量測玻璃塊材的密度、玻璃轉換點、膨脹儀軟化溫度、熱膨脹係數、維氏硬度、彈性模數、剪切模數、熱導係數、折射率及介電常數等性質，同時藉由理論方法計算得理論熱膨脹係數、熱導係數及介電常數等性質，驗證玻璃結構與性質間的關係，其結果與模擬值一致，並提出可能造成兩者的值存在差異的原因。藉由選擇前述的玻璃成份，設計出混合氧化鋁及二氧化矽的低溫共燒陶瓷(Low-Temperature Cofired Ceramics, LTCC)介電材料，並透過混合法則(mixing rule)計算其物理性質，而實驗所得之LTCC介電材料的緻密行為、結晶相、介電常數及熱膨脹係數與計算結果一致。

The composition-structure-properties relationship of the calcium borosilicate (CBS) glasses, which have a composition of xCaO-(1-x-y)B2O3-ySiO2 with x in the range of 0.4~0.5 and y in the range of 0.1~0.4, is investigated by the molecular dynamics (MD) simulation with a Buckingham potential. The structure of the boron-oxygen polyhedron and the local environment around the modifier of Ca change significantly with increasing [SiO2]/[B2O3] ratio (K) and CaO content. The relationships between glass composition and simulated linear thermal expansion coefficient (αL), and glass transition temperature (Tg), elastic modulus(E), bulk modulus(B), shear modulus(G) and coefficient of thermal conductivity(λ) are strongly affected by the change of glass network structure, and consistent with those of experimental results. With the above CBS glasses chosen, the low-temperature cofired ceramic (LTCC) compositions with alumina and silica are thus designed, and their physical properties are calculated by the mixing rules. Experimental results on the densification, crystallization, dielectric constant, and thermal expansion coefficient of the LTCC composites are found to be consistent with those calculated.

摘要
目錄
第一章 簡介-------------------------------------------------------1
1.1 玻璃形成的結構理論--------------------------------------------1
1.1.1 玻璃結構模型------------------------------------------------1
1.1.2 鍵強準則與場強度準則----------------------------------------3
1.2 添加修飾劑對硼矽玻璃的結構之影響-------------------------------4
1.2.1 鹼金屬矽酸鹽玻璃的結構--------------------------------------4
1.2.2 鹼金屬硼酸鹽玻璃的結構--------------------------------------5
1.2.3 鹼金屬硼矽玻璃的結構----------------------------------------5
1.3 分子動力學模擬-----------------------------------------------6
1.3.1 勢能函數--------------------------------------------------8
1.3.2 運動方程式之解析-------------------------------------------8
1.3.3 週期性邊界(Periodic boundary)-----------------------------10
1.3.4 運算簡化法------------------------------------------------11
1.3.5 系綜(Ensemble)--------------------------------------------12
1.4 低溫共燒陶瓷(Low-temperature co-fired ceramics, LTCC)-------14
1.4.1 LTCC製作流程----------------------------------------------15
1.4.2 LTCC材料系統----------------------------------------------16
1.4.3 LTCC的電極材料--------------------------------------------17
1.5 研究背景與動機----------------------------------------------17
參考文獻-------------------------------------------------------19
第二章 CaO-B2O3-SiO2 玻璃之成份-結構-性質關係探討與理論計算-------38
2.1 前言-------------------------------------------------------39
2.2 實驗方法----------------------------------------------------41
2.2.1 玻璃的製備------------------------------------------------41
2.2.2 玻璃的結構分析--------------------------------------------41
2.2.3 玻璃的性質分析--------------------------------------------42
2.3結果與討論---------------------------------------------------45
2.3.1 玻璃網路結構探討-------------------------------------------45
2.3.2 玻璃性質探討-----------------------------------------------47
2.3.3 玻璃性質的計算---------------------------------------------51
2.4 結論--------------------------------------------------------54
參考文獻--------------------------------------------------------55
第三章 以分子動力學模擬探討 CaO-B2O3-SiO2 玻璃之成份-結構-性質關係-78
3.1 前言--------------------------------------------------------79
3.2 模擬方法----------------------------------------------------81
3.2.1 玻璃的製備模擬---------------------------------------------81
3.2.2 玻璃的結構模擬---------------------------------------------81
3.2.3 玻璃的性質模擬---------------------------------------------82
3.3 結果與討論---------------------------------------------------84
3.3.1 玻璃結構模擬探討--------------------------------------------84
3.3.2 玻璃性質模擬探討--------------------------------------------87
3.4 結論---------------------------------------------------------89
參考文獻----------------------------------------------------------90
第四章 可低溫共燒之CBS玻璃+Al2O3+SiO2三元系統組成設計及性質---------114
4.1前言----------------------------------------------------------115
4.2實驗方法------------------------------------------------------117
4.2.1 玻璃粉體的製備與分析----------------------------------------117
4.2.2 陶瓷+玻璃系統的製備、燒結與分析------------------------------117
4.2.3 玻璃+陶瓷系統的性質量測-------------------------------------118
4.3結果與討論----------------------------------------------------119
4.3.1玻璃+陶瓷試片的燒結分析--------------------------------------119
4.3.2玻璃+陶瓷試片的性質分析--------------------------------------119
4.4結論----------------------------------------------------------121
參考文獻---------------------------------------------------------122
第五章 未來研究方向-----------------------------------------------132

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