4 papers
An Agentic Orchestration of Atomistic Simulations
Rahul Somasundaram, Adela Habib, Khanh Dang +12
Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise. Here, we present an agen…
Leveraging mechanical resonances for the selection of promising materials in complex phase spaces
Christopher A. Mizzi, Osman El-Atwani, Tannor T. J. Munroe +2
The "high-entropy" paradigm has been applied to a central challenge in materials science, the design of new functional materials with enhanced performance for targeted applications…
Achieving DFT accuracy in short range ordering and stacking fault energy using moment tensor potential for CoCrFeNi and CoCrNi
Mashroor S. Nitol, Artur Tamm, Subah Mubassira +2
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex c…
Evaluating Moment Tensor Potential in Ag-Cu Alloy: Accuracy, Transferability, and Phase Diagram Fidelity
Mashroor S. Nitol, Marco J. EcheverrÃa Iriarte, Doyl E. Dickel +1
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a di…