| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Accelerated Discovery and Insertion of Next Generation Structural Materials
|
| Presentation Title |
Structural, Mechanical and Electronic Properties of BCC Refractory Binary Alloys |
| Author(s) |
Surya T. Bijjala, Susan R. Atlas, Pankaj Kumar |
| On-Site Speaker (Planned) |
Surya T. Bijjala |
| Abstract Scope |
Experimental exploration of alloy space in complex disordered solid solutions is time-consuming and costly. First-principles density functional theory (DFT) methods enable the quantum mechanical determination of ground state materials properties from atomic constituents. However, modeling of disordered alloys is not straightforward, and effects such as atomic correlations and lattice distortion must be carefully addressed for computation of reliable DFT-derived properties. In this work, lattice distortion and its effects on structural, mechanical and electronic properties for MoNb, MoTa, MoW, NbTa, WNb and WTa BCC refractory binary alloys are modeled with special quasi-random structures (SQS). 0K DFT energy minimization accurately predicts measured room-temperature lattice constants and elastic constants for relaxed structures using density functional perturbation theory (DFPT). All calculations were performed using the Abinit DFT electronic structure code and norm-conserving pseudopotentials (NCPP). |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, High-Temperature Materials, Other |