Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations
Abstract
:1. Introduction
2. Results and Discussion
2.1. Bulk and Surface Properties
2.2. Properties of the Mg/Ti Interface
2.2.1. Interfacial Configuration
2.2.2. Interfacial Segregation Behavior and Interfacial Adhesion Work
2.2.3. Electronic Structure
3. Computational Method Details
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Zhou, Y.; Lv, H.; Chen, T.; Tong, S.; Zhang, Y.; Wang, B.; Tan, J.; Chen, X.; Pan, F. Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations. Molecules 2024, 29, 4138. https://doi.org/10.3390/molecules29174138
Zhou Y, Lv H, Chen T, Tong S, Zhang Y, Wang B, Tan J, Chen X, Pan F. Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations. Molecules. 2024; 29(17):4138. https://doi.org/10.3390/molecules29174138
Chicago/Turabian StyleZhou, Yunxuan, Hao Lv, Tao Chen, Shijun Tong, Yulin Zhang, Bin Wang, Jun Tan, Xianhua Chen, and Fusheng Pan. 2024. "Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations" Molecules 29, no. 17: 4138. https://doi.org/10.3390/molecules29174138