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

Darkins, R; Ma, P-W; Murphy, ST; Duffy, DM; (2018) Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics. Physical Review B , 98 (2) , Article 024304. 10.1103/PhysRevB.98.024304. Green open access

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Abstract

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 2.5 eV, 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 ∼1 eV. 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

Type: Article
Title: Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.98.024304
Publisher version: http://doi.org/10.1103/PhysRevB.98.024304
Language: Croatian
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: https://discovery.ucl.ac.uk/id/eprint/10053634
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