5 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…
Phase field dislocation dynamics formulation coupled with Fourier based micromechanics solver and its application to grain boundary-dislocation interactions
Brayan Murgas, Avanish Mishra, Nithin Mathew +1
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocat…
Potential Applications of Quantum Computing at Los Alamos National Laboratory
Andreas Bärtschi, Francesco Caravelli, Carleton Coffrin +16
The emergence of quantum computing technology over the last decade indicates the potential for a transformational impact in the study of quantum mechanical systems. It is natural t…
Learning from metastable grain boundaries
Avanish Mishra, Sumit A. Suresh, Saryu J. Fensin +2
Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found…
The structure and migration of heavily irradiated grain boundaries and dislocations in Ni in the athermal limit
Ian Chesser, Peter M. Derlet, Avanish Mishra +6
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we…