Ab Initio Calculations of Transient Optical Properties of Metals under Femtosecond Laser Irradiation

Abstract : Ultrashort pulse laser irradiation can generate, under particular conditions, structuring of materials on the nanoscale. In this respect, localized ablation on subdiffraction limit scales or ripples formation have found a particular interest in tribology, wettability or anti-counterfeiting domains. The achievement of nanostructuring is governed by material response under thermal nonequilibrium [1] which still have to be clearly understood. The present work is a first-principles study of simple metal properties (Al, Ni, Cu and Ti) in nonequilibrium conditions. Density functional theory is used in order to perform ground states calculations, response-function calculations and ab initio molecular dynamic simulations. From these calculations, we derive nonequilibrium material properties for optical and thermal models. We also evaluate the stability of materials under irradiation [2] or compute optical index and optical conductivities from the resolution of time-resolved Kubo-Greenwood formalism. [1] J. P. Colombier, et al., J. Appl. Phys. 111, 024902 (2012) [2] V. Recoules, J. Clérouin, G. Zérah, P.M. Anglade and S. Mazevet, PRL 96, 055503, (2006)
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Communication dans un congrès
12th International Conference on Laser Ablation (COLA 2013), Oct 2013, Ischia, Italy
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https://hal-ujm.archives-ouvertes.fr/ujm-01005086
Contributeur : Jean-Philippe Colombier <>
Soumis le : mercredi 11 juin 2014 - 22:06:34
Dernière modification le : jeudi 11 janvier 2018 - 06:20:35

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  • HAL Id : ujm-01005086, version 1

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Emile Bévillon, Jean-Philippe Colombier, Vanina Recoules, Bastian Holst, Razvan Stoian. Ab Initio Calculations of Transient Optical Properties of Metals under Femtosecond Laser Irradiation. 12th International Conference on Laser Ablation (COLA 2013), Oct 2013, Ischia, Italy. 〈ujm-01005086〉

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