3 papers
cond-mat.mtrl-sci2025
Stability and Structure of Binary Metal Hydrides under Pressure, Electrochemical Potential and Combined Pressure-Electrochemistry
Mgcini Keith Phuthi, Pin-Wen Guan, Russell J. Hemley +1
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydri…
physics.flu-dyn2025
Learning second-order TVD flux limiters using differentiable solvers
Chenyang Huang, Amal S. Sebastian, Venkatasubramanian Viswanathan
This paper presents a data-driven framework for learning optimal second-order total variation diminishing (TVD) flux limiters via differentiable simulations. In our fully different…
cond-mat.mtrl-sci2024
Vibrational Entropy and Free Energy of Solid Lithium using Covariance of Atomic Displacements Enabled by Machine Learning
Mgcini Keith Phuthi, Yang Huang, Michael Widom +1
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even…