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cond-mat.mtrl-sci2026
Reversible non-equilibrium phase transformation in amorphous germanium
Yang Huang, Marek Mihalkovič, Michael Widom
First principles molecular dynamics simulations of germanium reveal a reversible liquid-glass transition below the equilibrium melting point with a wide hysteresis loop. Direct cal…
cond-mat.mtrl-sci2024★ 3 cited
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…
cond-mat.mtrl-sci2024
Simulated structure and thermodynamics of decagonal Al-Co-Cu quasicrystals
Y. Huang, M. Widom, M. Mihalkovič
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhanc…