Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals

Abstract Laser ablation is often simulated by the two-temperature model in which electrons are assumed to be thermalized by laser irradiation, while an explicit representation of interaction between laser-field and electrons is challenging but beneficial as being free from any adjustable parameters....

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Autor principal:	Yoshiyuki Miyamoto
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/1a633f4e976a4291bf1192880038d37b
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spelling	oai:doaj.org-article:1a633f4e976a4291bf1192880038d37b2021-12-02T16:14:03ZDirect treatment of interaction between laser-field and electrons for simulating laser processing of metals10.1038/s41598-021-94036-42045-2322https://doaj.org/article/1a633f4e976a4291bf1192880038d37b2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-94036-4https://doaj.org/toc/2045-2322Abstract Laser ablation is often simulated by the two-temperature model in which electrons are assumed to be thermalized by laser irradiation, while an explicit representation of interaction between laser-field and electrons is challenging but beneficial as being free from any adjustable parameters. Here, an ab initio method based on the time-dependent density functional theory (TDDFT) in which electron-ion dynamics under a laser field are numerically simulated is examined as a tool for simulating femtosecond laser processing of metals. Laser-induced volume expansion in surface normal directions of Cu(111) and Ni(111) surfaces are simulated by using repeating slab models. The amount of simulated volume expansion is compared between Cu(111) and Ni(111) slabs for the same laser pulse conditions, and the Ni slab is found to expand more than the Cu slab despite the smaller thermal expansion coefficient of Ni compared with Cu. The analyzed electronic excitation and lattice motion were compared to those in the two-temperature model. The threshold fluence to release surface Cu atom deduced from current TDDFT approach is found to be comparable to those of Cu ablation reported experimentally.Yoshiyuki MiyamotoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yoshiyuki Miyamoto Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
description	Abstract Laser ablation is often simulated by the two-temperature model in which electrons are assumed to be thermalized by laser irradiation, while an explicit representation of interaction between laser-field and electrons is challenging but beneficial as being free from any adjustable parameters. Here, an ab initio method based on the time-dependent density functional theory (TDDFT) in which electron-ion dynamics under a laser field are numerically simulated is examined as a tool for simulating femtosecond laser processing of metals. Laser-induced volume expansion in surface normal directions of Cu(111) and Ni(111) surfaces are simulated by using repeating slab models. The amount of simulated volume expansion is compared between Cu(111) and Ni(111) slabs for the same laser pulse conditions, and the Ni slab is found to expand more than the Cu slab despite the smaller thermal expansion coefficient of Ni compared with Cu. The analyzed electronic excitation and lattice motion were compared to those in the two-temperature model. The threshold fluence to release surface Cu atom deduced from current TDDFT approach is found to be comparable to those of Cu ablation reported experimentally.
format	article
author	Yoshiyuki Miyamoto
author_facet	Yoshiyuki Miyamoto
author_sort	Yoshiyuki Miyamoto
title	Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
title_short	Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
title_full	Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
title_fullStr	Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
title_full_unstemmed	Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
title_sort	direct treatment of interaction between laser-field and electrons for simulating laser processing of metals
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/1a633f4e976a4291bf1192880038d37b
work_keys_str_mv	AT yoshiyukimiyamoto directtreatmentofinteractionbetweenlaserfieldandelectronsforsimulatinglaserprocessingofmetals
_version_	1718384337306517504

Direct treatment of interaction between laser-field and electrons for simulating laser processing of metals

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