請用此 Handle URI 來引用此文件：
http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/21565完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 郭錦龍(Chin-Lung Kuo) | |
| dc.contributor.author | Yu Chen | en |
| dc.contributor.author | 陳譽 | zh_TW |
| dc.date.accessioned | 2021-06-08T03:38:06Z | - |
| dc.date.copyright | 2021-02-22 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-01-20 | |
| dc.identifier.citation | 刘源, 陈敏, 李言祥, 陈祥. (2009). AlxCoCrCuFeNi 多主元高熵合金的微观结构和力学性能 (Doctoral dissertation). Lu, C. H. (2019). 運用第一原理計算搭配古典力場模型探討鋁鈷鉻鐵鎳高熵合金的析出行為及相穩定度. 臺灣大學材料科學與工程學研究所學位論文, 1-123. Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical review, 140(4A), A1133. Hohenberg, P., Kohn, W. (1964). Inhomogeneous electron gas. Physical review, 136(3B), B864. Wang, W. R., Wang, W. L., Wang, S. C., Tsai, Y. C., Lai, C. H., Yeh, J. W. (2012). Effects of Al addition on the microstructure and mechanical property of AlxCoCrFeNi high-entropy alloys. Intermetallics, 26, 44-51. Torchio, R., Kvashnin, Y. O., Marini, C., Mathon, O., Garbarino, G., Mezouar, M., ... Pascarelli, S. (2013). Pressure-induced structural and magnetic phase transitions in ordered and disordered equiatomic feco. Physical Review B, 88(18), 184412. Tian, L., Guo, Y., Li, J., Xia, F., Liang, M., Bai, Y. (2018). Effects of solidification cooling rate on the microstructure and mechanical properties of a cast Al-Si-Cu-Mg-Ni piston alloy. Materials, 11(7), 1230. Kozieł, T. (2015). Estimation of cooling rates in suction casting and copper-mould casting processes. Archives of Metallurgy and Materials, 60. El-Eskandarany, M. S. (2015). Mechanical alloying: nanotechnology, materials science and powder metallurgy. Elsevier. Geng, H. Y., Chen, N. X., Sluiter, M. H. F. (2004). First-principles equation of state and phase stability for the Ni− Al system under high pressures. Physical Review B, 70(9), 094203. Moriarty, J. A. (1992). Ultrahigh-pressure structural phase transitions in Cr, Mo, and W. Physical Review B, 45(5), 2004. Otto, J. W., Vassiliou, J. K., Frommeyer, G. (1997). Equation of state of polycrystalline Ni 50 Al 50. Journal of materials research, 12(11), 3106-3108. Söderlind, P., Ahuja, R., Eriksson, O., Johansson, B., Wills, J. M. (1994). Theoretical predictions of structural phase transitions in Cr, Mo, and W. Physical Review B, 49(14), 9365. Dewaele, A., Denoual, C., Anzellini, S., Occelli, F., Mezouar, M., Cordier, P., ... Rausch, E. (2015). Mechanism of the α− ε phase transformation in iron. Physical Review B, 91(17), 174105. Bancroft, D., Peterson, E. L., Minshall, S. (1956). Polymorphism of iron at high pressure. Journal of Applied Physics, 27(3), 291-298. Wang, F. M., Ingalls, R. (1998). Iron bcc-hcp transition: Local structure from x-ray-absorption fine structure. Physical Review B, 57(10), 5647. Kalantar, D. H., Belak, J. F., Collins, G. W., Colvin, J. D., Davies, H. M., Eggert, J. H., ... Wark, J. S. (2005). Direct observation of the α− ε transition in shock-compressed iron via nanosecond X-ray diffraction. Physical review letters, 95(7), 075502. Liu, J. B., Johnson, D. D. (2009). Bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: coupled shuffle and shear modes. Physical Review B, 79(13), 134113. Johnson, D. F., Carter, E. A. (2008). Nonadiabaticity in the iron bcc to hcp phase transformation. The Journal of chemical physics, 128(10), 104703. Wang, L., Zhang, F., Nie, Z., Wang, F., Wang, B., Zhou, S., ... Zeng, Q. S. (2019). Abundant polymorphic transitions in the Al0. 6CoCrFeNi high-entropy alloy. Materials Today Physics, 8, 1-9. Cheng, B., Zhang, F., Lou, H., Chen, X., Liaw, P. K., Yan, J., ... Zeng, Q. (2019). Pressure-induced phase transition in the AlCoCrFeNi high-entropy alloy. Scripta Materialia, 161, 88-92. Tobias1984. (2012, May 12). File:Diamond Anvil Cell - Cross Section.svg. Wikimedia. https://commons.wikimedia.org/w/index.php?curid=19419201 The Advanced Photon Source. Beamlines Information. Argonne National Laboratory. https://www.aps.anl.gov/Beamlines/Directory/Details?beamline_id=43 Advanced Light Source. Beamline 12.2.2. Lawrence Berkeley National Laboratory. https://als.lbl.gov/beamlines/12-2-2/#12-2-2%20(ES-2) 林志明. 超高壓技術簡介一應用於半導體相變研究 BIOVIA, Dassault Systèmes, BIOVIA Materials Studio, v7.0. 100, San Diego: Dassault Systèmes, 2013 A.C. Akhavan. (2014, January 12 CET). Overview of Silica Polymorphs. The Quartz Page. http://www.quartzpage.de/gen_mod.html Cullity, B. D. (1956). Elements of X-ray Diffraction. Addison-Wesley Publishing. Rao, J. C., Diao, H. Y., Ocelík, V., Vainchtein, D., Zhang, C., Kuo, C., ... De Hosson, J. T. M. (2017). Secondary phases in AlxCoCrFeNi high-entropy alloys: An in-situ TEM heating study and thermodynamic appraisal. Acta Materialia, 131, 206-220. Kao, Y. F., Chen, T. J., Chen, S. K., Yeh, J. W. (2009). Microstructure and mechanical property of as-cast,-homogenized, and-deformed AlxCoCrFeNi (0≤ x≤ 2) high-entropy alloys. Journal of Alloys and Compounds, 488(1), 57-64. Tonkov, E. Y., Ponyatovsky, E. G. (2018). Phase transformations of elements under high pressure. CRC press. Liang, J. T., Cheng, K. C., Chen, S. H., Chen, J. H., Stadler, S., Li, C. L., Hsueh, C. H. (2020). Study on the continuous phase evolution and physical properties of gas-atomized high-entropy alloy powders. Materials Research Express, 7(2), 026545. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/21565 | - |
| dc.description.abstract | 本篇論文運用第一計算原理進行AlCoCrFeNi的相穩定性分析以及高壓相轉變模擬分析，進而了解到此高熵合金的最終穩定相，包含B2-AlNi、B2-FeCo BCC-Cr三相，確實可從AlxCoCrFeNi (0≤x≤0.7)延伸到Al1.0CoCrFeNi，也能對各種穩定相之間的析出先後關係做初步推論，其中B2-AlNi相是最低結構能量，包含慢速退火與高速退火的AlCoCrFeNi高熵合金。透過這些晶相在不同壓力環境下，模擬分析其能量狀態、計算XRD波形，甚至模擬不同晶格扭曲的XRD波形，與參考的實驗文獻中0.3 GPa至30.4 GPa的XRD圖譜波形進行比對，藉以分析此高熵合金的晶相轉變合理性，試著了解一定壓力範圍內相轉變趨勢(tendency)與晶格扭曲的機制與結構演變，清楚第一原理計算對結構分析的貢獻。 | zh_TW |
| dc.description.abstract | In this work, first principle calculation is used in the analysis of phase stability and high pressure phase transformation of AlCoCrFeNi alloy. By phase stability analysis on AlCoCrFeNi alloy, it is found that the most thermodynamically stable phases are the three phases including B2-AlNi, B2-FeCo and BCC-Cr, as predicted from the argument based on the phase stability analysis on AlxCoCrFeNi (0≤x≤0.7). The introductory inference of the sequence of precipitation is also deducted. B2-AlNi is the binary phase with the lowest energy, which is favored to exist in both low speed quench and high speed quench AlCoCrFeNi alloys. Energies and XRD profiles of phases with or without lattice distortion under different pressure are simulated, and the reasonability of phase transformation of AlCoCrFeNi alloy is analyzed by comparing the simulated and experimental XRD profiles from 0.3 GPa to 30.4 GPa. The phase transformation tendency and mechanism of lattice distortion and structural evolution of AlCoCrFeNi alloy under certain range of pressure is attempted to understand, in order to understand the contribution of first principle calculation on structure analysis. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-08T03:38:06Z (GMT). No. of bitstreams: 1 U0001-1901202118323100.pdf: 5377694 bytes, checksum: 91b4aa0bd6ecef77f024ee488988ce94 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | 致謝 iii 摘要 iv Abstract v 目錄 vii 第1章 緒論 1 第2章 理論背景 3 2.1 第一原理計算 3 2.2 密度函式理論 4 2.2.1 Thomas-Fermi 模型 4 2.2.2 Hohenberg-Kohn 理論 5 2.2.3 Kohn-Sham 方程式 5 2.2.4 贗勢 6 2.3 波恩–歐本海默近似 6 2.4 建結構及分析方法(CNA) 7 2.5 反向蒙特卡洛演算法(RMC alogrithm) 7 2.6 X-ray diffraction (XRD)理論 9 第3章 第一計算原理研究Al1.0CoCrFeNi 合金的相穩定性 11 3.1 簡介 11 3.2 計算方法 16 3.3 結果與討論 16 3.3.1 三種析出組合的各種晶相探討 16 3.3.2 AlCoCrFeNi alloy熱動力學穩定結構預測 20 3.3.3 比較析出的次序：B2-NiAl的析出與BCC-Cr的析出 30 3.3.4 均質 FeCoCr (A1-FeCoCr and A2-FeCoCr) 31 3.4 結論 37 第4章 第一原理計算探討AlCoCrFeNi合金的相轉變與晶格扭曲 38 4.1 簡介 38 4.2 相轉變計算細節 45 4.2.1 探討相轉變的範圍與種類與方法 46 4.3 晶體扭曲在XRD圖譜展現的效果 53 4.3.1 XRD圖譜成功匹配的准則 53 4.3.2 X光繞射圖譜方法(XRD profile method) 64 4.3.3 晶格扭曲方法 71 4.4 相轉變的結果與討論 76 4.4.1 低速退火下AlCoCrFeNi 高熵合金的相轉變 76 4.4.2 高速退火下AlCoCrFeNi高熵合金的相轉變 99 4.5 低速退火下晶格扭曲的結果與討論 103 4.5.1 均壓(Hydrostatic compression)條件下的晶格扭曲 103 4.5.2 以限制性的計算法為主的研究階段 108 4.5.3 初步結論 115 第5章 總結 117 參考文獻 119 | |
| dc.language.iso | zh-TW | |
| dc.title | 理論計算探討鋁鈷鉻鐵鎳高熵合金相穩定度與高壓下相轉變的合理性 | zh_TW |
| dc.title | Computational Study of the Reasonability of Phase Stability and High Pressure Phase Transformation in the AlCoCrFeNi High-entropy Alloy | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 109-1 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 許文東(Wen-Dung Hsu),吳鉉忠(Hsuan-Chung Wu),李明憲(Ming-Hsien Lee) | |
| dc.subject.keyword | 第一原理計算,相穩定度,高壓相轉變,高熵合金, | zh_TW |
| dc.subject.keyword | first-principles calculation,phase stability,high pressure phase transformation,high-entropy alloy, | en |
| dc.relation.page | 122 | |
| dc.identifier.doi | 10.6342/NTU202100095 | |
| dc.rights.note | 未授權 | |
| dc.date.accepted | 2021-01-20 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 材料科學與工程學研究所 | zh_TW |
| 顯示於系所單位： | 材料科學與工程學系 | |
文件中的檔案：
| 檔案 | 大小 | 格式 | |
|---|---|---|---|
| U0001-1901202118323100.pdf 未授權公開取用 | 5.25 MB | Adobe PDF |
系統中的文件，除了特別指名其著作權條款之外，均受到著作權保護，並且保留所有的權利。