臺灣博碩士論文加值系統

本研究使用分子動力學模擬對硼烯、MoS2 及 InSe 等二維(2D)材料進行機械性質與熱傳導性質研究。對於單層硼烯材料，本研究探討孔隙率對單層硼烯於單軸/雙軸拉伸下其拉伸性質之影響。此外探討溫度對機械性能的影響，發現硼烯具有各向異性，在溫度1 K 時，鋸齒型硼烯奈米薄膜的楊氏模數為 165.03 Nm-1，扶手椅型則為390.02 Nm-1。硼烯的機械強度與極限應變隨著溫度的升高而降低。空位缺陷周圍的應力集中導致在空位形成的初始裂紋和斷裂強度的降低。此外，本研究使用非平衡分子動力學(NEMD)方法計算硼烯薄膜的熱導率(κ)。本研究探討溫度和孔隙率對單層 MoS2 薄膜在單軸和雙軸拉伸下其機械性能的影響。結果顯示，楊氏模數、極限強度及斷裂應變隨著溫度升高而降低。孔隙效應結果顯示，孔隙率會降低 MoS2 薄膜的極限強度、斷裂應變及楊氏模數。本研究
還研究溫度、孔隙率及長度尺寸對 MoS2 薄膜導熱性質的影響。結果顯示，MoS2 薄膜的導熱性質與溫度、孔隙率和長度尺寸有很大關係。當溫度升高，由於 Umklapp聲子散射變得更加嚴重，而導致熱導率降低。熱導率隨著孔隙率密度增加而降低。而奈米多孔MoS2 薄膜的導熱性質與機械性質幾乎是各向同性。本研究透過拉伸強度、斷裂應變及楊氏模數來探討溫度及內部缺陷對單層InSe 材料拉伸性質之影響。結果顯示，拉伸強度、斷裂應變及楊氏模數也隨著溫度升高而降低。機械性質受到內部缺陷影響而大幅降低。與硼烯材料相比，單層 InSe材料的楊氏模數在鋸齒型和扶手椅型都是各向同性。點狀缺陷對楊氏模數幾乎沒有影響，但對極限強度及斷裂應變有很大影響。此外，本研究也使用 NEMD 模擬探討溫度、長度尺寸、空位缺陷對單層 InSe 薄膜κ值的影響。κ值隨著 InSe 薄膜
長度增加而明顯增加。單層 InSe 薄膜在溫度 300 K 時，扶手椅型的κ值為 44.05 W/m-K，而鋸齒型的κ值為 45.04 W/m-K。兩個方向上的κ值差異非常小，說明這種材料在熱傳導方面具有各向同性的特性。κ值隨著溫度的升高而降低。

In this work, we used molecular dynamics simulations to determine the mechanical
properties and thermal conductivity of two-dimensional (2D) materials such as borophene, MoS2 and InSe.
For monolayer borophene material, the effect of porosity on the tensile properties of monolayer borophene under uniaxial/biaxial tension were studied. Furthermore, the impact of temperature on their mechanical properties has been analyzed and discussed. We find that borophene has anisotropic properties, Young’s modulus of the borophene nanosheet at 1 K is 165.03 Nm-1 in the zigzag direction and 390.02 Nm-1 in the armchair direction. The mechanical strength and the ultimate strain of borophene decrease as increasing the temperature. The stress concentration around the vacancy defect leads to the initial crack formed at the vacancy position and the reduction of the fracture strength. Moreover, we used the non-equilibrium molecular dynamics (NEMD) method to determine the thermal conductivity (κ) of borophene membranes.
For monolayer MoS2 material, the influences of the temperature and porosity on
the mechanical properties of single-layer MoS2 membrane under uniaxial and biaxial tensions were investigated. It was found that Young’s modulus, ultimate strength, and fracture strain reduce with the temperature increase. While porosity effects are found to reduce the ultimate strength, fracture strain, and Young’s modulus of MoS2 membranes. Moreover, this thesis investigates the impacts of temperature, porosity, and length size on thermal conductivity of MoS2 membrane. The results show that the thermal conductivity of the MoS2 membrane is strongly dependent on the temperature, porosity, and length size.
The higher the temperature, the lower the thermal conductivity due to the Umklapp phonon scattering becomes more severe. The result points out that the thermal conductivity reduces as increasing the porosity density. Interestingly, the thermal and mechanical properties of nanoporous MoS2 membrane are nearly isotropy.
For monolayer InSe material, the influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young’s modulus. We found that the tensile strength, fracture strain, and Young’s modulus also decrease as increasing temperature. The mechanical properties were considerably decreased with intrinsic structural defects. In contract to borophene material, Young’s modulus of monolayer InSe is isotropy in both zigzag and armchair directions. The point defect almost has no influence on Young’s modulus but it strongly influences the ultimate strength and fracture strain. Besides, the effects of temperature, length size, vacancy defect on κ of monolayer InSe sheets were also studied by using NEMD simulations. The κ significantly arises as increasing the length of InSe sheets. The κ of monolayer InSe with infinite length at 300K in armchair direction is 44.05 W/m-K, while in zigzag direction is 45.04 W/m-K. The difference of κ values in both directions is very small, indicating the isotropic properties in thermal conduction of this material. The κ decrease as increasing the temperature.

摘要 i
ABSTRACT iii
Contents ix
List of symbols xiii
List of table captions xv
List of figure captions xvi
Chapter 1 Introduction 1
1.1 Overview 1
1.2 Thesis Objectives 3
1.3 Thesis Outline 4
Chapter 2 Literature review 6
2.1 Nanoporous two-dimensional materials 6
2.2 Borophene 8
2.3 MoS2 material 9
2.4 InSe 12
Chapter 3 Simulation methods 16
3.1 Tensile study 16
3.1.1 Physical model, parameters, and interatomic potential of the tensile process for borophene material 16
3.1.2 Physical model, parameters, and interatomic potential of the tensile process for MoS2 material 18
3.1.3 Physical model, parameters, and interatomic potential of the tensile process for InSe material 19
3.2 Thermal conductivity 23
3.2.1 Physical model, parameters of the thermal transfer process for borophene material 23
3.2.2 Physical model, parameters of the thermal transfer process for MoS2 material 24
3.2.3 Physical model, parameters of the thermal transfer process for InSe material 26
3.3 Physical Properties Calculation 27
3.3.1 Strain Calculation 27
3.3.2 Calculation of Stress 28
3.3.3 Temperature Calculation 28
3.3.4 Thermal Conductivity Calculation 29
3.3.5 Phonon density of states 30
Chapter 4 Mechanical characteristics and thermal conductivity of borophene membranes 31
4.1 Uniaxial tensile test of monolayer borophene material 31
4.1.1 Effect of porosity on mechanical properties of monolayer borophene membrane 31
4.1.2 Effect of temperature on mechanical properties of monolayer borophene membrane 37
4.2 Biaxial tensile test of monolayer borophene material 41
4.2.1 Effect of porosity on mechanical properties of monolayer borophene membrane 41
4.2.2 Effect of temperature on mechanical properties of monolayer borophene membrane 46
4.3 Thermal conductivity of monolayer borophene material 49
4.3.1 Effect of porosity on thermal conductivity of monolayer borophene membrane 49
4.3.2 Effect of temperature on thermal conductivity of monolayer borophene membrane 55
4.4 Summary and comparison 59
Chapter 5 Mechanical characteristics and thermal conductivity of MoS2 membranes 61
5.1 Uniaxial tensile test of monolayer MoS2 material 61
5.1.1 Effect of porosity on mechanical properties of monolayer MoS2 membrane 61
5.1.2 Effect of temperature on mechanical properties of monolayer MoS2 membrane 68
5.2 Biaxial tensile test of monolayer MoS2 material 72
5.2.1 Effect of porosity on mechanical properties of monolayer MoS2 membrane 72
5.2.2 Effect of temperature on mechanical properties of monolayer MoS2 membrane 77
5.3 Thermal conductivity of monolayer MoS2 material 80
5.3.1 Effect of porosity on thermal conductivity of monolayer MoS2 membrane 80
5.3.2 Effect of temperature on thermal conductivity of monolayer MoS2 membrane 86
5.4 Summary and comparison 91
Chapter 6 Mechanical characteristics and thermal conductivity of InSe membranes 93
6.1 Uniaxial tensile test of monolayer InSe material 93
6.1.1 Effect of defects on mechanical properties of monolayer InSe membrane 93
6.1.2 Effect of temperature on mechanical properties of monolayer InSe membrane 101
6.2 Thermal conductivity of monolayer InSe material 103
6.2.1 Effect of defects on thermal conductivity of monolayer InSe membrane 103
6.2.2 Effect of temperature on thermal conductivity of monolayer InSe membrane 107
6.3 Summary and comparison 109
Chapter 7 Conclusions 111
References 115
Curriculum vitae 131
Publication list 132

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