摘要

本文是關於鉻-氧系統以及鐵-氧-氫系統，在動態製程形成緻密堆積結晶構造凝聚物，其特殊晶界、變體與光性的研究。鉻-氧系統第一部份（Part A1）是在大氣中短時間內脈衝雷射剝熔蝕鉻靶所形成的α-氧化鉻奈米凝聚物的研究，在穿透式電子顯微鏡下可觀察到菱狀（r）、翅狀（w）和棒狀（b）等形貌，而且具有基面、稜面和錐面等表面。這些表面彼此間會競爭以進行奈米凝聚物的旋轉貼合，而進一步依某特定(hkil)面接合形成特殊晶界面，各自對應於能量低谷，如其未弛態二維共位晶格（CSL）所示。鉻-氧系統第二部份（Part A2），是關於這些α-氧化鉻奈米凝聚物，其中依(0001)面聚簇形成基面雙晶與鄰近誘發疊差的穿透式電子顯微鏡觀察以及理論計算。結論為二者皆有伯格斯向量 =1/3[-1100]，其比界面能（specific interface energy）與晶面厚度、晶格尺度和沿著c軸的基層疊合數相關。

至於鐵-氧-氫系統部分（Part B），是關於脈衝雷射在水中分別剝熔蝕金屬態α-鐵靶和具三價鐵的赤鐵礦微米粉末，所產生具有緻密堆積結晶構造凝聚物的結構與光學特性。根據穿透式電子顯微鏡觀察，這些由鐵、氧和氫元素組成的緻密結構主要是方鐵礦基底相奈米顆粒依特定(hkl)面序化以及聚簇所形成的多樣貌疇域（domain）。其中雙漏斗形、花形和絮形疇域是具有第一型和第二型序化之方鐵礦奈米凝聚物幾乎或完美磊晶貼合的疇域，殘留依特定(hkl)面分佈的水分子、含水離子、配比錯層（commensurate fault）、扭轉界面以至於變體，類似黏土礦物之多型體，因而有不同的光學性質。

Abstract

This thesis deals with the special grain boundaries, polytypes and relevant optical properties of the dynamically fabricated nanocondensates with close-packed crystal structure in the Cr-O and Fe-O-H systems. In the first part (Part A1), the α-Cr2O3 nanocondensates prepared by short pulsed laser ablation (PLA) of metallic Cr plate in oxygen atmosphere were identified by transmission electron microscopy (TEM) to have rhomb (r), wing (w), bar (b) etc. shapes with basal, prismatic, pyramidal etc. faces. Such faces enabled hierarchical (hkil)-specific coalescence to form some special grain boundaries with fair 2-D coincidence site lattice (CSL) corresponding to an energy cusp as reconstructed in nonrelaxed state. In the inter-related second part (Part A2), the planar defects, i.e. the basal twin- and the associated bilayer-faults, due to the (0001)-specific coalescence event of the α-Cr2O3 nanocondensates by PLA of metallic Cr plate in oxygen atmosphere were characterized to have the Burgers vector b = 1/3[-1100]. First-principles calculation indicates basal layer thickness/ c-dimension/assembling-number dependent fault energetics in accordance with the observed interspacing of the twin and faults.

As for the Fe-O-H system (Part B), PLA of metallic α-iron plate versus hematite powders of micron size in water were used to fabricate nanocondensates with some novel close-packed and ordered structures. The phase selection and assembly to form domains with varied size and shape in such a case is all about wüstite-based phases in (hkl)-specific ordering and coalescence. The bifunnel-, flower- and floccus-like domains are due to almost (partial) to exactly epitaxial coalescence of the type-I and -II ordered wüstite nanocodensates with (hkl)-specific interlayer water molecules, hydrous ions, commensurate faults, twist boundaries and even polytypes analogous to clay minerals to affect optical properties.

Contents

論文審定書 i
論文公開授權書 ii
誌謝 iii
摘要 iv
Abstract v
Contents vi
List of Figures ix
List of Tables xxv


Part A1
The special grain boundaries and corresponding CSLs of (hkil)-specifically coalesced α-Cr2O3 nanocondensates

A1-1. Introduction 2
A1-2. Experimental 4
A1-3. Coalescence types of α-Cr2O3 nanocondensates 5
A1-4. The special grain boundaries and CSLs of (hkil)-specifically coalesced α-Cr2O3 nanocondensates 12
A1-5. Qualitative energetics of the special grain boundaries by (hkil)-specific coalescence of the α-Cr2O3 nanocondensates 26
A1-6. Selection of basal and pyramidal twin boundaries 29


Part A2
The basal twin- or bilayer-fault of α-Cr2O3 via pulsed laser ablation condensation and first-principles calculations on thickness/c-dimension/assembling-number dependent fault energetics

A2-1. Introduction 31
A2-2. Experimental 35
A2-3. The real units of α-Cr2O3 crystal system 36
A2-4. The periodic bond chains of α-Cr2O3 crystal system 45
A2-5. The Burgers vector of the basal twin-fault in α-Cr2O3 48
A2-6. The fault energy of the basal twin-fault in α-Cr2O3 52
A2-7. The beneficial lower fault energy of the contracted basal twin-fault in α-Cr2O3 53
A2-8. The c-dimension dependent fault energy of the basal twin-fault in α-Cr2O3 55
A2-9. The basal-assembling number dependent energetics for unifying the twinned bicrystal of α-Cr2O3 58
A2-10. The tetrahedral sites of α-Cr2O3 lattice 62
A2-11. The Burgers vector of the basal bilayer-fault in α-Cr2O3 68
A2-12. The fault energy of the basal bilayer-fault in α-Cr2O3 74
A2-13. The beneficial lower fault energy of the expanded basal bilayer-fault in α-Cr2O3 79
A2-14. The stress due to the interior coherency strain 81

Summary of Part A 88


Part B
Polytypes and optical properties of the nanocondensates in the Fe-O-H system: pulsed laser ablation synthesis and characterization

B-1. Introduction 90
B-2. Experimental 93
Sample list 95
B-3.0. Appearances of PLA samples under naked eye 97
B-3.1. Optical polarized micrographs of PLA-H samples 100
B-3.2. Optical polarized micrographs of PLA-I samples 102
B-4.1. PL/Raman spectra of the PLA-H samples 103
B-4.2. PL/Raman spectra of the PLA-I samples 105
B-5. XRD of PLA-H and PLA-I samples 107
B-6. TEM observations of PLA-H and PLA-I samples 125
B-7. Dynamic phase selection in Fe-O-H system 137
B-8. PLA parameter dependent ordering and nonstoichiometry of wüstite 140
B-9. Defect chemistry of highly nonstoichiometric wüstite in water 141
B-10. (hkl)-specific ordering of highly nonstoichiometric wüstite 142
B-11. (111)-specific coalescence of particles to form twist boundary and multiple twins for wüstite and magnetite, respectively 143

Summary of Part B 144

Conclusions 145
References 146

Appendix A. References for Raman modes assignment of iron (hydr)oxides 153
Appendix B. References for PL bands of iron (hydr)oxides 156

Supplement 1. Optical polarized micrographs of PLA-H and PLA-I samples 157
S1-1. Optical polarized micrographs of PLA-H samples 157
S1-2. Optical polarized micrographs of PLA-I samples 190
Supplement 2. PL/Raman spectra of PLA-H and PLA-I samples 201
S2-1. PL/Raman spectra of PLA-H samples 201
S2-1.1. PL/Raman spectra of the bifunnel-like particles 201
S2-1.2. PL/Raman spectra of the flower-like particles 203
S2-1.2.1. The flower-like particles with primary luminescence at ca. 550 nm 203
S2-1.2.2. The flower-like particles with primary luminescence at ca. 410 nm 208
S2-1.3. PL/Raman spectra of the floccus-like particles 209
S2-1.3.1. The floccus-like particles with progressively stronger luminescence at ca. 550 nm 209
S2-1.3.2. The floccus-like particles with progressively weaker luminescence at ca. 550 nm 212
S2-1.3.3. The floccus-like particles with progressively stronger then weaker luminescence at ca. 550 nm 214
S2-1.4. PL/Raman spectra of the sol-gel matrix 216
S2-1.4.1. The sol-gel matrix with primary luminescence at ca. 550 nm 216
S2-1.4.2. The sol-gel matrix with primary luminescence at ca. 410 nm 220
S2-1.5. PL/Raman spectra of other particles 222
S2-1.6. PL/Raman spectra of the particles/precipitates in a PLA-H-hpc sample subjected to dwelling in water 223
S2-2. PL/Raman spectra of PLA-I samples 230
S2-2.1. PL/Raman spectra of the brownish colonies 230
S2-2.2. PL/Raman spectra of the gel mixed with the brownish colonies 235
S2-2.3. PL/Raman spectra of the fin-like colonies 240
S2-2.4. PL/Raman spectra of the wrinkle-like colonies 242
S2-2.5. PL/Raman spectra of the newly developed particles/precipitates 247
S2-2.6. PL/Raman spectra of the bright particles 257

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