About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Materials Design and Processing Optimization for Advanced Manufacturing: From Fundamentals to Application
|
Presentation Title |
Local Electronic Descriptors for Defect Properties of bcc Refractory Alloys |
Author(s) |
Yong-Jie Hu, Liang Qi |
On-Site Speaker (Planned) |
Yong-Jie Hu |
Abstract Scope |
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. First-principles calculation is an ideal tool for investigating solute-defect interactions, but supercell size limitation usually makes it difficult to study the defects involving structural and chemical complexities. Here we present that the solute-defect interaction energies of transition-metal solutes in bcc refractory metals can be effectively predicted using a set of electronic descriptors through a simple linear relationship. The electronic descriptors are obtained by quantifying the variations in the local electronic structures of defects in pure metals but applied for the predictions in alloy systems. The derived prediction model is generally valid for different types of defects and locations of substitutional sites. Additionally, we show that the prediction model established from simple defect structures can efficiently predict the interaction energies and solute-segregation profiles of the defects with complex atomic structures. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, High-Temperature Materials, Other |