奈米壓痕檢測技術為目前量測奈米尺度材料之機械性質的最主要方法之一。隨著近年來奈米科技的蓬勃發展，製程技術所能製造出的奈米元件尺寸愈來愈小，以往巨觀的檢測技術已不敷使用，尤其當材料的尺寸到逹原子級的尺度時，其所需之檢測精確度更是巨觀檢測技術所難以達到的，因此奈米壓痕檢測技術乃成為非常重要的微觀檢測技術。本文即利用奈米壓痕之數值及實驗方法對金屬薄膜在探針的壓痕作用下，對其材料特性進行定性及定量之分析。
本文研究方法第一部份先以分子動力學之平行運算對(100)、(110)及(111)三個定向結晶面之鎳薄膜進行奈米壓痕之模擬分析，模擬結果顯示由探針作用所造成材料塑性變形之應變能量乃是利用同質性孕核(Homogeneous Nucleation)的成形來儲存，而利用{111}滑移面的錯位滑移(Dislocation Sliding)來釋放。三個定向結晶面之壓痕曲線從曲線局部最高點到局部最低點的陡峭變化、壓痕表面的堆積隆起(Pile-up)形貌之擴散程度，以及硬度(Hardness)與彈性模數(Elastic Modulus)之材料性質等，均受材料{111}滑移面之滑移角的數目所影響；第二部份則利用分子動力學結合有限元素法與平行運算之多尺度模擬對(100)定向結晶面之鎳薄膜進行奈米壓痕之模擬分析，在與相同模擬條件之全分子動力學的模擬結果比較下，由壓痕曲線及壓痕變形形貌之模擬結果驗証了本文對於分子動力學結合有限元素法所建立之多尺度模型的正確性；第三部份則是利用奈米壓痕儀(Nanoindenter)結合聚焦離子束顯微鏡(FIB)與穿透式電子顯微鏡(TEM)來對氮化鎵(GaN)薄膜因壓痕所引起的局部相變化機制進行實驗分析。對三五族的氮化鎵材料而言，在壓痕負載的過程中，壓痕曲線會有突然跳躍(pop-in)的現象產生，此現象乃為材料的錯位成核(Dislocation Nucleation)之viii變形機制，但在奈米壓痕過程中所導致的相變化機制則不存在於氮化鎵薄膜中。

Molecular dynamics (MD) simulations are applied to elucidate the anisotropic characteristics in the material responses for crystallographic nickel substrates with (100), (110) and (111) surface orientations during nanoindentation. The strain energy of the substrate exerted by the tip is stored by the formation of the homogeneous nucleation, and is dissipated by the dislocation sliding of the {111} plane. The steep variations of the indentation curve from the local peak to the local minimums are affected by the numbers of slip angle of {111} sliding plane. The pile-up patterns of the three nickel substrates prove that the crystalline nickel materials demonstrate the pile-up phenomenon from nanoindentation on the nanoscale. The three crystallographic nickel substrates exhibit differing amounts of pile-up dislocation spreading at different crystallographic orientations. The effects of surface orientation in material properties of F.C.C. nickel material on the nanoscale are observable through the slip angle numbers of {111} sliding planes which influence hardness values, as well as the cohesive energy of different crystallographic surfaces that indicate Young’s modulus. Furthermore, the multiscale simulations are performed on the (100) monocrystal nickel substrate by using nanoindentation, compensating for MD limitation of a large specimen simulation without significant increase in the size of the problem. This study examines the accuracy of the coupling method for the multiscale model by means of the indentation curve and the deformation profile.
Nanoindentation-induced mechanical deformation in GaN thin films prepared by metal-organic chemical-vapor deposition (MOCVD) was investigated using the Berkovich diamond tip in combining with the cross-sectional transmission electron microscopy (XTEM). By using the focused ion beam (FIB) milling to accurately position the cross-section of the indented region, the XTEM results demonstrate that the major plastic deformation was taking place through the propagation of dislocations. The present observations are in support of attributing the pop-ins appeared in the load-displacement curves to the massive dislocation activities occurring underneath the indenter during loading cycle. The absence of indentation-induced new phases might have been due to the stress relaxation via substrate and is also consistent with the fact that no discontinuity was found upon unloading.

List of Tables………………………………………...……………....………………..…..iv
List of Figures…………………………………………………….…………………….…v
摘要…………………………………………………..……………….…………………vii
Abstract………………………………………...……………….……...…………………ix
Nomenclature……………………………….….……………..…………………………..xi
Chapter 1 Introduction………………………….…….…………………………………1
1.1 Motivation……………………………………………………………………………..1
1.2 Nanoindentation of Crystal Metal Orientation Surfaces………………...…...………..2
1.3 Nanoindentation of Multiscale Crystal Metals…………………...….………………..5
1.4 Nanoindentation of Crystal Metal Semiconductors………...………………..………..9
Chapter 2 Theory……..….……..…………………...……………………….…………12
2.1 Governing Equation of Molecular Dynamics…….…………...……………………..12
2.2 Tight-Binding Potential…………………………………………...…………….……14
2.3 Initial Conditions…….……………...………..…………………………………….. 16
2.4 Periodic Boundary Condition…….……………...…………………………………..16
2.5 Rescaling Method………...…………………...……………………………………..18
2.6 Cell Link List Combined Verlet List………...……………………...………………..19
2.7 Leap-Frog Method……….……….……..……….…………………………………..20
2.8 Atomic Decomposition Algorithm……………..………...…………………………..21
2.9 Governing Equation of Finite Element Method…………….………………………..22
2.10 Element Stiffness Matrix………………………….………….……………………..26
2.11 Numerical Computation..……..……...…...….………….…..…………………….. 26
2.12 Direct Integration of Equations of Motion……….………..………………………..27
2.12.1 Derivation of General Formulas…………..…...……………………………..28
2.12.2 Newmark’s Method………..………...….....……………………………..30
2.12.3 Average Acceleration Method………………………………….……………..32
2.13 Parallel Substructure Method……………………………..………….……………..35
Chapter 3 Simulation and Experiment Set Up of Nanoindentation………...…….…43
3.1 Simulation Set Up of Crystal Ni Metal Orientation Surfaces..............................……43
3.2 Simulation Set Up of Multiscale Crystal Ni Metal……....………......................……47
3.2.1 The Multiscale Model of Nanoindentation……………..……....…………….. 47
3.2.2 MD/FE-HS Region……………..………………….…………………………..49
3.2.3 Molecular Dynamics….……….…………………..……….…………………..51
3.2.4 Finite Element Method.........….……….…………..…………………………..51
3.2.5 Nanoindentation Simulation.........……..……………..………………………..54
3.3 Experiment Set Up of Crystal GaN Metal Semiconductor..................................……55
Chapter 4 Results and Discussions……………………..………......……….…………69
4.1 The Nanoindentation Characteristics of Crystal Ni Metal Orientation Surfaces….…69
4.1.1 Plastic Deformation Characteristic during Nanoindentation……...…....…….. 69
4.1.2 Pile-up Patterns after Nanoindentation…………………...…..………………..74
4.1.3 Extracted Material Properties from Nanoindentation…………..………….…..77
4.2 The Nanoindentation Accuracy of Multiscale Crystal Ni Metal….....…………...…..82
4.3 The Nanoindentation Characteristics of Crystal GaN Metal Semiconductor………..84
Chapter 5 Conclusion……………….…………………………......……….....………100
5.1 Summary…………………..………….………………………..……….…………..100
5.2 Future Prospects……………………………….…………...………………….……101
Reference……………………………….…………………….…......……….…………102
VITA……………………………….………………………....…......……….…………113

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