Ab initio description of laser-induced ultrafast phenomena in the presence of surfaces and interfaces
Final Report Abstract
This project succeeded in extending ab-initio molecular dynamics simulations of laser excited systems to open surfaces and thin films, as it was proposed. This result is of great important by itself, since the code CHIVES is the fastest one for performing such simulations. Moreover, we achieved other goals which were not initially proposed, like the implementation of electronphonon interactions into the ab-initio simulations. This allowed us to study Graphene and amorphous Carbon and obtain good agreement with experiments, and, most importantly, a wellfounded explanation of the experimental observations. The inclusion of electron-phonon interactions in a code which was already able to describe nonthermal effects due to laser-induced changes in the bond properties opens the way to study the transition from nonthermal to thermal effects as a function of time after excitation. Moreover, we also succeeded in developing a method to construct analytical interatomic potentials for laser excited systems based on ab-initio simulations. Those potentials were shown to be very accurate and able to scale-up ab-initio simulations to experimentally relevant space scales involving millions of atoms. The possibilities of application of our developments within this project to study laser material processing or to describe pump-probe experiments on experimental time-scales are enormous. We think that each of the new goals alone could have been a subject of a standalone proposal. Therefore we believe that the outcome of this project is more than satisfactory.
Publications
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Nonequilibrium dynamics of the phonon gas in ultrafast-excited antimony. Phys. Rev. Materials 1, 073601 (2017)
Sergej Krylow, Eeuwe S. Zijlstra, Fairoja Cheenicode Kabeer, Tobias Zier, Bernd Bauerhenne, and Martin E. Garcia
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Simulation of laser-induced dynamics in free-standing thin silicon films. Appl. Phys. A 123 (10), 625 (2017)
Tobias Zier, Euwe S. Zijlstra, Sergej Krylow, Martin E. Garcia
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Controlling Three Laser-Excited Coherent Phonon Modes in Boron Nitride Nanotubes to Produce Ultrashort Shaped Terahertz Pulses: Implications for Memory Devices. ACS Applied Nano Materials 1, 6932-6937 (2018)
Bernd Bauerhenne, Eeuwe S. Zijlstra, Alan Kalitsov and Martin E. Garcia
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Ab initio study of temperature- and laser-induced phase transitions in TIO2, Phys. Rev. B 100, 224101 (2019)
Sergej Krylow and Martin E Garcia
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Performance of state-of-the-art force fields for atomistic simulations of silicon at high electronic temperatures, The European Physical Journal Special Topics 227 (14), 1615-1629 (2019)
Bernd Bauerhenne and Martin E. Garcia
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Atomic and Electronic Structure of Solid-Density Liquid Carbon, Phys. Rev. Lett. 125, 155703 (2020)
E. Principi, S. Krylow, M. E. Garcia, A. Simoncig, L. Foglia, R. Mincigrucci, G. Kurdi, A. Gessini, F. Bencivenga, A. Giglia, S. Nannarone, and C. Masciovecchio
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Self-Learning Method for Construction of Analytical Interatomic Potentials to Describe Laser-Excited Materials, Phys. Rev. Lett. 124 (8), 085501 (2020)
Bernd Bauerhenne, Vladimir P Lipp, Tobias Zier, Eeuwe S Zijlstra, Martin E Garcia
