声明
Contents
Abstract
摘要
Abbreviations
Acknowledgments
1 Introduction
2 Methodology
2.1 First-principles approach
2.2 Computational framework
2.3 Structural analysis methods
3 Local atomic structural evolution and nucleation pathways during solidification of BCC metallic melts
3.1 Introduction
3.2 Simulation details
3.3 Results and discussion
3.3.1 General overview of solidification process
3.3.2 Nucleation pathways
3.4 Summary
4 Local atomic structural evolution and nucleation pathways during solidification of FCC metallic melts
4.1 Introduction
4.2 Simulation details
4.3 Results and discussion
4.3.1 General overview of solidification process
4.3.2 Nucleation pathways
4.4 Summary
5 Local atomic structural evolution and nucleation pathways during solidification of HCP metallic melts
5.1 Introduction
5.2 Simulation details
5.3 Results and discussion
5.3.1 General overview of solidification process
5.3.2 Nucleation pathways
5.4 Summary
6 Structural evolution during solidification of liquid Mg90Ca10 and Mg90Al10 alloys
6.1 Introduction
6.2 Computational details
6.3 Results and discussion
6.4 Summary
7 Conclusions
Bibliography
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