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Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Article number024304
<mark>Journal publication date</mark>1/07/2018
<mark>Journal</mark>Physical Review B: Condensed Matter and Materials Physics
Issue number2
Number of pages11
Publication StatusPublished
<mark>Original language</mark>English


Radiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the form of electronic-temperature-dependent force fields. Such a force field is presented for silicon, which has been constructed to reproduce the ab initio-derived thermodynamics of the diamond phase for electronic temperatures up to
2.5eV, as well as the structural dynamics observed experimentally under nonequilibrium conditions in the femtosecond regime. This includes nonthermal melting on a subpicosecond timescale to a liquidlike state for electronic temperatures above ∼1eV. The methods presented in this paper lay a rigorous foundation for the large-scale atomistic modeling of electronically driven structural dynamics with potential applications spanning the entire domain of radiation damage.

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© 2018 American Physical Society