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Updated: Mar 26, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Signatures of nonthermal melting
Tobias Zier1, Eeuwe S Zijlstra1, Alan Kalitsov2
1Theoretical Physics and Center for Interdisciplinary Nanostructure Science and Technology (CINSaT), Universität Kassel , Heinrich-Plett-Str. 40, 34132 Kassel, Germany.
Abstract:
Intense ultrashort laser pulses can melt crystals in less than a picosecond but, in spite of over thirty years of active research, for many materials it is not known to what extent thermal and nonthermal microscopic processes cause this ultrafast phenomenon. Here, we perform ab-initio molecular-dynamics simulations of silicon on a laser-excited potential-energy surface, exclusively revealing nonthermal signatures of laser-induced melting. From our simulated atomic trajectories, we compute the decay of five structure factors and the time-dependent structure function. We demonstrate how these quantities provide criteria to distinguish predominantly nonthermal from thermal melting.
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