About this Abstract |
| Meeting |
MS&T25: Materials Science & Technology
|
| Symposium
|
High-Entropy Materials: Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond VI
|
| Presentation Title |
Electronic structure, a fundamental descriptor of elastic and plastic properties in BCC refractory alloys |
| Author(s) |
Dharmendra Pant, Dilpuneet S. Aidhy |
| On-Site Speaker (Planned) |
Dilpuneet S. Aidhy |
| Abstract Scope |
While DFT is instrumental in the fundamental understanding of materials, there is a significant gap between electronic structure to the mechanical properties in metallic alloys. We show that the electronic occupancy at the Fermi level, N(Ef), derived from electronic density of states, is a key descriptor of alloy strength and ductility. Lower N(Ef) is indicative of stronger bonds with higher stiffness, resulting in increased elastic constants. Further, high bond stiffness suggests a covalent bond character, which contributes to directional bonding and resistance to deformation, leading to higher bulk (B) and shear (G) moduli. Consequently, N(Ef) is found to be strongly correlated with alloy ductility. Local lattice distortion is only partially dependent on the atomic radii difference; instead the atomic bond stiffnesses play a much stronger role. These results advance the understanding on the role of electronic structure to explain mechanical properties of alloys. |