4 papers
Ductility Design Rules for Tungsten based Refractory High Entropy Alloys from Sparse Experimental Datasets
Avik Mahata, Nick Beaver
Tungsten-based refractory high-entropy alloys (RHEAs) are promising materials for fusion applications but often remain brittle at room temperature because of tungsten's high ductil…
Predicting Coherent B2 Stability in Ru-Containing Refractory Alloys Through Thermodynamic Elastic Design Maps
Avik Mahata
Ruthenium-based B2 intermetallics are promising for refractory superalloys but are limited by the trade-off between high thermodynamic stability and elastic precipitation strain. W…
Toward Generalizable Surrogate Models for Molecular Dynamics via Graph Neural Networks
Judah Immanuel, Avik Mahata, Aniruddha Maiti
We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution…
Development and Validation of Interatomic Potential for Sc and Al-Sc Alloys: Thermodynamics, Solidification, and Intermetallic Ordering
Avik Mahata
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynami…