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研究生： 顏紹宇
Yen, Shao-Yu
論文名稱： 計算熱力學輔助先進航空材料設計開發：難冶多主元合金與高強度鋁合金
Computational thermodynamic-assisted design of novel aerospace materials: refractory multi-principal element alloys and high-strength aluminum alloys
指導教授： 林士剛
Lin, Shih-Kang
學位類別： 博士
Doctor
系所名稱： 工學院 - 材料科學及工程學系
Department of Materials Science and Engineering
論文出版年： 2023
畢業學年度： 112
語文別： 英文
論文頁數： 236
中文關鍵詞： 計算相圖 、第一原理計算 、熱力學模型 、耐火多主元合金 、7000系鋁合金
外文關鍵詞： CALPHAD, ab initio calculation, thermodynamic modelling, refractory multiprincipal element alloys, 7000 series aluminum-alloys
相關次數： 點閱：70  下載：6 
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    • 節能減碳，以至於淨零碳排，是目前和未來全球所面臨最為重要的議題。對於航太工業而言，化石燃料的大量消耗及其導致的溫室氣體排放亟需減少。提高引擎工作效率以及減輕航空載具的重量是為兩個主要的解決方案。根據卡諾循環，藉由提高引擎的工作溫度可以獲得更高的效率，從而降低燃料消耗。次世代超合金中大多會添加具有高熔點的耐火合金元素，以增強在高溫下的熱穩定性和機械性能。而耐火多主元合金是具有更高抗溫能力的新型材料，近十年來已引起了廣泛關注及研究。耐火高熵超合金是為耐火多主元合金的其中一分支，在合金設計上採納了傳統超合金的微結構特徵，由於其具有共格析出強化以及相對較低密度的特性，有望成為新穎高溫材料。另一方面，7000系列鋁合金具有高強度和低密度的優點，被廣泛應用於飛機和汽車的結構材料。本論文採用計算熱力學方法結合關鍵實驗輔助設計新型合金，其中包括(1)耐火合金系統的高溫相平衡實驗及第一原理計算輔助建立Mo-Nb-Re熱力學模型、(2)以關鍵高溫相平衡實驗重新檢視V-Zr平衡相圖、(3)探討Cu和Mn添加對AA7075中介穩析出相之熱穩定性影響，以及(4)高通量計算相圖方法輔助設計新型耐火高熵超合金。我們成功提出了Mo-Nb-Re系統的自洽熱力學模型、並以高溫相平衡實驗界定了具爭議性的bcc-(Zr)相邊界、也以半定量的熱分析方法量測AA7075中析出強化相的熱穩定性、同時成功設計並製備了第一個具有bcc/B2微觀結構的高強度低密度Al-Co-Cr-Mo-Ti耐火高熵超合金。藉由強大的計算軟體以及可靠的熱力學資料庫結合實驗驗證，我們成功示範計算熱力學輔助新型合金設計；對於在資料庫中缺乏熱力學描述的二元及三元系統，我們也建構了可靠的熱力學模型，為未來新型合金設計提供了堅實的基礎。

    Energy conservation and carbon reduction are important issues over the world for now and future. For aerospace industry, significant amount of consumption in fossil fuels and resulted emission of greenhouse gas should be reduced urgently. Increasing the efficiency of engines and reducing the weight of aircrafts are two major solutions. According to Carnot cycle, higher efficiency of the engine can be reached with higher operating temperature, thus reducing the fuel consumption. Refractory elements with high melting points are usually alloyed in the next-generation superalloys to enhance the thermal stability and mechanical properties at elevated temperatures. Refractory multi-principal element alloys (RMPEAs) are novel materials with much higher temperature capability, which have attracted intense attentions. Refractory high-entropy superalloys (RSAs), a branch of RMPEAs adopting the microstructural characteristics of superalloys, have potential to be the novel high-temperature materials due to the desirable combination of coherent precipitate-strengthening and relatively low density. On the other hand, 7000 series Al-alloys possess the advantages of high strength with low density, which are widely used as structural materials of aircrafts and automobiles. In this thesis, computational thermodynamics coupled with key experiments were employed to assist the design of novel alloys, including (1) high-temperature phase equilibria and ab initio-aided thermodynamic modelling of Mo-Nb-Re refractory systems, (2) re-visiting V-Zr systems with high-temperature phase equilibria experiments, (3) studying alloying effect of Cu and Mn on thermal stability of meta-stable precipitates in AA7075, and (4) high-throughput CALPHAD-assisted design of novel refractory high-entropy superalloys. A self-consistent thermodynamic description of the Mo-Nb-Re systems was proposed; the ambiguous phase boundary of bcc-(Zr) was experimentally assessed; thermal stability of the strengthening precipitate in AA7075 was semi-quantitatively determined with DSC-based thermal analysis; high-strength-low-density Al-Co-Cr-Mo-Ti alloys with desirable superalloy-like microstructure were successfully designed and fabricated, which is the first alloy to possess the microstructure featuring bcc matrix with dispersed B2 precipitates formed via a 2nd order phase transformation. We successfully demonstrated computational thermodynamic-assisted alloy design with powerful software and reliable databases coupled with experimental validations. We also constructed reliable thermodynamic modellings for those binary and ternary systems without descriptions in database, providing the solid foundation for the novel alloy design in the future.

    ABSTRACT i 摘要 iii 誌謝 iv CONTENTS v LIST OF TABLES x LIST OF FIGURES xiii CHAPTER I: INTRODUCTION 1 I.1 Background 1 CHAPTER II: LITERATURE REVIEW 7 II.1 Aerospace materials 7 II.1.1 7000 series Al-alloys 7 II.1.2 Ni-based superalloys 8 II.2 Novel alloys for high-temperature applications 11 II.2.1 Multi-principal element alloys 11 II.2.2 Refractory multi-principal element alloys 15 CHAPTER III: METHODOLOGIES 18 III.1 Calculation 18 III.1.1 Calculation of phase diagram (CALPHAD) [13] 18 III.1.2 CALPHAD modelling of thermodynamics 21 III.1.2.1 Solution phases 21 III.1.2.2 Intermetallic compounds 23 III.1.3 High-throughput CALPHAD method 28 III.1.4 Ab initio calculation [14] 31 III.2 Experimental 34 III.2.1 Alloy fabrication 34 III.2.2 Microstructural characterization 36 III.2.3 Chemical analysis 37 III.2.4 Thermal analysis 38 III.2.5 Mechanical testing 41 CHAPTER IV: PHASE EQUILIBRIA AND THERMODYNAMIC MODELLING OF THE MO-NB-RE TERNARY SYSTEM 42 IV.1 Literature review 42 IV.1.1 Mo-Re binary system 43 IV.1.2 Nb-Re binary system 44 IV.1.3 Mo-Nb binary system 45 IV.1.4 Mo-Nb-Re ternary system 46 IV.2 Results and discussion 47 IV.2.1 Ab initio calculation 47 IV.2.1.1 Solid solution phases 47 IV.2.1.2 Intermetallic compounds 53 IV.2.2 Experimental investigation 55 IV.2.3 CALPHAD thermodynamic optimization 59 IV.2.3.1 Mo-Re binary system 59 IV.2.3.2 Nb-Re binary system 66 IV.2.3.3 Mo-Nb binary system 68 IV.2.3.4 Mo-Nb-Re ternary system 70 IV.3 Summary 73 CHAPTER V: THERMODYNAMIC ASSESSMENT OF THE V-ZR AND V-ZR-O SYSTEMS 74 V.1 Literature review 74 V.1.1 Experimental phase diagram 75 V.1.2 Thermodynamic modelling 81 V.1.3 Ambiguous phase boundary of bcc-(Zr)-phase 84 V.1.4 Martensite α’-phase and metastable ω-phase 85 V.1.5 Effect of oxygen on the phase equilibria 89 V.2 Results and discussion 91 V.2.1 Effect of yttrium addition on the phase equilibria 93 V.2.1.1 Zr50 alloys 93 V.2.1.2 Zr70 alloys 103 V.2.2 Determining phase equilibria of the V-Zr-O systems 111 V.2.2.1 V-Zr-O ternary system 111 V.2.2.2 V-Zr binary system 115 V.3 Summary 118 CHAPTER VI: EFFECT OF CU AND MN-ADDITIONS ON THE THERMAL STABILITY OF η'-PHASE IN AA7075 120 VI.1 Literature review 120 VI.1.1 η'-phase 120 VI.1.2 Effect of Cu and Mn addition 124 VI.1.3 DSC analyses on peak-aged AA7075 127 VI.2 Results and discussion 131 VI.2.1 Evaluating phase formation and composition variation via CALPHAD calculations 131 VI.2.2 Evaluating thermal stability of η'-phase via DSC analyses 135 VI.2.2.1 Calibrations of temperature and sensitivity 135 VI.2.2.2 AA7075 137 VI.2.2.3 AA7075+Cu alloys 143 VI.2.2.4 AA7075+Mn alloys 150 VI.3 Summary 159 CHAPTER VII: HIGH-THROUGHPUT CALPHAD-ASSISTED DESIGN OF NOVEL REFRACTORY HIGH-ENTROPY SUPERALLOYS 161 VII.1 Literature review 161 VII.2 Results and discussion 164 VII.2.1 Alloy design 164 VII.2.2 As-cast and SHT’d conditions 166 VII.2.3 Aged conditions 172 VII.2.4 Microhardness test 174 VII.2.5 TEM/STEM analyses of the peak-aged alloys 176 VII.2.6 Effect of coherent precipitate-strengthening 180 VII.3 Summary 186 CHAPTER VIII: CONCLUSIONS 188 REFERENCES 189 APPENDICES 205 A. TDB and POP files of the Mo-Nb-Re ternary system 205

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