DFT Data and Special Quasirandom Structures for Ductility Classification of Tungsten-Containing Refractory High-Entropy Alloys

This dataset contains the density functional theory (DFT) calculations, special quasirandom structure (SQS) models, and post-processing results used in the manuscript: "Ductility Design Rules for Tungsten-Based Refractory High-Entropy Alloys from Sparse Experimental Datasets" The purpose of these calculations was to provide an independent physics-based assessment of machine-learning predictions of room-temperature ductility in tungsten-containing refractory high-entropy alloys (RHEAs). Contents--------1. SQS Structures - ICET-generated special quasirandom structures (SQS) - Initial and relaxed POSCAR files - Alloy compositions and metadata 2. VASP Calculations - Structural relaxation inputs and outputs - Static self-consistent field (SCF) calculations - Electronic density of states (DOS) calculations - Elastic-property calculations using finite-strain stress-strain analysis 3. Mechanical Property Results - Elastic stiffness tensors (Cij) - Voigt, Reuss, and Hill averaged elastic moduli - Bulk modulus (B) - Shear modulus (G) - Young's modulus (E) - Poisson's ratio (ν) - Pugh ratio (B/G) - Estimated Vickers hardness 4. Electronic Structure Results - Total density of states (DOS) - Projected density of states (PDOS) Validation Alloys-----------------The calculations were performed on six representative refractory high-entropy alloys selected from the machine-learning study: - Mo-Nb-Ta-W-Ti-Hf-Zr- Mo-W-Re-Ru- Mo-Nb-W-Re-Hf- Mo-Nb-Ta-W-Zr- Ta-W-Hf-Ru- Ta-V-W-Cr Method Summary--------------Chemical disorder was modeled using special quasirandom structures generated with the ICET package. Initial structures were constructed from a body-centered cubic (bcc) parent lattice and populated according to the target alloy compositions. All DFT calculations were performed using the Vienna Ab Initio Simulation Package (VASP) with the projector augmented-wave (PAW) method and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. All structures were fully relaxed prior to electronic and elastic-property calculations. These data support the results and conclusions presented in the associated manuscript and are provided to facilitate reproducibility and future development of machine-learning and first-principles approaches for refractory alloy design.