|About this Abstract
||MS&T21: Materials Science & Technology
||Probing Defect Properties and Behavior under Mechanical Deformation and Extreme Conditions
||Effects of Electronic Structures on Defect and Mechanical Properties of BCC Multicomponent Alloys
||Yong-Jie Hu, Liang Qi
|On-Site Speaker (Planned)
Mechanical properties of BCC transition metals and alloys are significantly affected by their partially filled d-band electrons. Here I present several examples of understanding and quantifying these electronic effects on the defect behavior and mechanical properties based on first-principles calculations. The first example shows a general linear correlation that can be found between two descriptors of local electronic structures at defects in pure metals and the solute-defect interaction energies in binary alloys of refractory metals with transition-metal substitutional solutes. In addition, with these local electronic descriptors and a simple bond-counting model, we developed regression models to accurately and efficiently predict the unstable stacking fault energy and surface energy for BCC refractory multicomponent alloys. Using the regression models, we performed a systematic screening of planar fault energies and their ratio in the high-order multicomponent systems to search for alloy candidates that may have enhanced strength-ductile synergies.