使用分子模擬研究鎳基奈米析出強化合金的塑性變形

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姓名

黃育立(Yu-Lih, Huang) 查詢紙本館藏

畢業系所

化學工程與材料工程學系

論文名稱

使用分子模擬研究鎳基奈米析出強化合金的塑性變形
(Molecular Dynamics Study for Plastic Deformation of the Nano- Precipitate Strengthened Ni-base Alloy)

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摘要(中)

本篇論文利用中子繞射和電子掃瞄式顯微鏡所量測到的數據，建構出分子動力學模擬的系統，並將實驗單軸拉伸後的結果與電腦模擬拉伸的結果進行比較。我們利用了以下幾種分析方式:視覺化及量化分析析出相幾何參數、晶格間距的估計、中心對稱參數的分析。由以上的分析結果，可以證明我們所建構的系統和實驗上的量測有可以比較的依據。藉此了解在拉伸過程中，析出相和基材如何的交互影響，並且透過分子動力學模擬的優勢，檢視在形變過程中所發生的現象，並將現象與分析結果一起進行討論。

摘要(英)

We have recently reported an in-situ neutron-diffraction experiments, simultaneously illuminating the diffraction of the matrix and the strengthening nano precipitates. An irreversible neutron-diffraction-profile evolution of the nano precipitates is observed. However, due to the limited measuring time, there is no conclusive trend of the nano-precipitate deformation behavior subjected to the greater stress levels. Hence, in the present work, molecular-dynamics simulations are applied to reveal the deformation mechanisms of the nano precipitate and its interaction with the surrounding matrix. The microstructure size, dislocation content, and structural parameters of the nano precipitates, quantified by X-ray, transmission electron microscopy, and small-angle neutron scattering, are used as the simulation input and reference. The simulation results show that there are two competing deformation mechanisms, which lead to the fluctuation of the nano-precipitate-diffraction widths, occurring during the higher plastic deformation stages. Based on the comparable reported measurements and the current simulated results, we successfully developed a molecular dynamics simulation approach. The development is presented in this paper.

關鍵字(中)

★ 分子動力學
★ 析出強化
★ 中子小角度散射

關鍵字(英)

★ molecular dynamics
★ precipitation hardening
★ small angle neutron scattering

論文目次

中文摘要 i
英文摘要 ii
目次 iii
誌謝辭 v
表次 vii
圖次 viii
第一章-緒論 1
1.1 研究背景 1
1.2 科學議題 1
1.3 動機 2
第二章-模擬方法 4
2.1 分子動力學模擬 4
2.2 週期性邊界 5
2.3 勢能函數 6
2.4 中心對稱參數 7
2.5 模擬流程 8
第三章-結果討論 12
3.1 初始結果的配位數分析 12
3.2 實驗和模擬的比較 15
3.3 晶面間距分析結果 16
3.4 中心對稱參數的結果 18
第四章-結論 22
參考文獻 23
附錄 27
使用軟體介紹 27
ATOMEYE 27
VMD 27
OVITO 28
DXA 29
PARAVIEW 29
LAMMPS Script 31
Yu-Lih Huang 33

參考文獻

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指導教授

黃爾文(E-Wen, Huang)

審核日期

2013-7-30

推文