133 citations · 138 across the 12 of their papers we have counts for
12 papers
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…
First-Principles Thermodynamics of AlV: An Analytical Treatment of Localized Anharmonic Modes
Hassan Y. Albuhairan, Marek Mihalkovič, Michael Widom
Many complex intermetallic structures possess cage-like environments that can host additional guest atoms. In AlV, these atoms give rise to low-frequency, localized vibratio…
First principles investigation of phase stability in the B-Pt alloy system
Michael Widom
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We…
First-principles study of the order-disorder transition in the AlCrTiV high entropy alloy
Michael Widom
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate…
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…
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…