Understanding the sensitivity of the two-temperature model for electron–phonon coupling measurements

Naldo, Sarah B.; Bernotas, Andrius; Donovan, Brian F.

doi:10.1063/5.0019719

Cited by 12 publications

(2 citation statements)

References 56 publications

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“…However, the development of quasiparticle models for plasma-surface interaction is still in its infancy, as no studies have applied this strategy yet, to our knowledge. Inspiration can be taken from the two-temperature models frequently used to investigate electron-phonon coupling in laser-excited matter [125][126][127]. The so-called multi-plasma model (MPM) has recently been proposed as a generalized extension of these models, with the addition of plasmons, excitons and optionally molecular excitations [31].…”

Section: Class Iii: Mesoscopic Models -Computational Compromisementioning

confidence: 99%

Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas

Vanraes

Venugopalan

Bogaerts

2021

Applied Physics Reviews

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The physics and chemistry of plasma-surface interaction is a broad domain relevant to various applications and several natural processes, including plasma etching for microelectronics fabrication, plasma deposition, surface functionalization, nanomaterial synthesis, fusion reactors, and some astrophysical and meteorological phenomena. Due to their complex nature, each of these processes are generally investigated in separate subdomains, which are considered to have their own theoretical, modeling and experimental challenges. In this review, however, we want to emphasize the overarching nature of plasma-surface interaction physics and chemistry, by focusing on the general strategy for its computational simulation. In the first half of the review, we provide a menu card with standard and less standardized computational methods to be used for the multiscale modeling of the underlying processes. In the second half, we illustrate the benefits and potential of the multiscale modeling strategy with a case study of Si and SiO2 etching by fluorocarbon plasmas, and identify the gaps in knowledge still present on this intensely investigated plasma-material combination, both on a qualitative and quantitative level. Remarkably, the dominant etching mechanisms remain the least understood. The resulting new insights are of general relevance, for all plasmas and materials, including their various applications. We therefore hope to motivate computational and experimental scientists and engineers to collaborate more intensely on filling the existing gaps in knowledge. In this way, we expect that research will overcome a bottleneck stage in the development and optimization of multiscale models, and thus the fundamental understanding of plasma-surface interaction. TABLE OF CONTENTS wanderlust 3.3.2 Application-specific methods -specialize in the impossible 3.3.3 Machine learning -brainstorming by artificial intelligence 3.3.4 Plasma sheath modeling -matter's aura explained 3.4 Multiscale measuring -because nature is still the best simulation tool 4. PLASMA ETCHING -FROM SCRATCHING THE SURFACE TO GOING IN DEPTH 4.1 The multiscale plasma etching model -one example to represent them all 4.1.1 The need for a bottom-up approach -message in a bottleneck 4.1.2 Hybrid Plasma Equipment Model -example of a hybrid macroscale method 4.1.3 Plasma sheath module -example of a semi-analytical sheath method 4.1.4 Surface kinetics module -example of a deterministic description 4.1.5 Monte Carlo Feature Profile Model -example of a kinetic Monte Carlo method 4.1.6 Experimental benchmarking of the working principle -examples of multiscale measuring 4.1.7 Reactor geometry and operating conditions -example of a case study 4.2 How to implement the surface processes -example of atomistic modeling and measuring data 4.2.1 Elementary plasma-surface mechanisms -simplicity is the ultimate sophistication 4.2.2 Design of the surface chemistry set -a mosaic of quantum data 4.3 Benchmarking the simulation model -bringing uncertainties to the surface 5.

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Section: Class Iii: Mesoscopic Models -Computational Compromisementioning

confidence: 99%

Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas

Vanraes

Venugopalan

Bogaerts

2021

Applied Physics Reviews

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“…It takes about 2 ps in Ni whilst it takes 8 ps in Au to obtain equality between the electronic and lattice temperatures. Naldo et al [40] performed a careful study of the sensitivity of TTM and showed the robustness of the predictions.…”

Section: Resultsmentioning

confidence: 99%

Modeling thermoreflectance in Au and Ni from molecular dynamics

Malingre,

Proville

2023

J. Phys.: Condens. Matter

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Experimental thermoreflectance measurements using femto-second laser irradiation [1] can be used to shed light on the electron-phonon coupling in metals through a selective excitation of electrons. In these experiments the energy transfer occurs at a time scale of pico-seconds which corresponds to the typical time scale of molecular dynamics (MD) simulations. However since the electron-phonon coupling is, generally, not taken into account in MD simulations, it is in principle not possible to model thermoreflectance as well as other properties related to electron-phonon coupling such as electric conductivity and thermal transport. Here we show that it is however possible to extend molecular dynamics using a method proposed by Finnis, Agnew and Foreman (FAF) [2], originally implemented in order to account for electronic stopping power in particle irradiation. Although FAF method was devoted to model high energy atomic displacements yielding local melt of the crystal, we have been able to reproduce pulsed-laser irradiation experiments at room temperature. Our computations were realized in both Au and Ni to exemplify the transferability of our results. The agreement between the calculations and the experimental results allowed us to discuss different theories for computing the amplitude of electron-phonon coupling and to select the more appropriate according to FAF. Our work paves the way to re-introduce the phenomenology of electric conductivity in MD simulations for metals.[1] Hopkins P E, Phinney L M and Serrano J R 2011 Journal of Heat Transfer 133 044505[2] Finnis M W, Agnew P and Foreman A J E 1991 Phys. Rev. B 44(2) 567–574

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A Critical Assessment Regarding Two-Temperature Models: An Investigation of the Different Forms of Two-Temperature Models, the Various Ultrashort Pulsed Laser Models and Computational Methods

Alexopoulou,

Markopoulos

2023

Arch Computat Methods Eng

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Nowadays, lasers are used in a wide variety of manufacturing processes, such as cutting, sintering and welding. The evolution of laser technologies has led to the creation of ultrashort pulsed lasers, with a pulse duration below 10 ps, which have the ability, on the contrary with the conventional lasers, to stimulate separately the electrons and the lattice. Thus, two different temperatures, the electron temperature and the lattice temperature appear. This cannot be described by the classical Fourier heat equations and thus the Two-Temperature Model (TTM) has been proposed. In the TTM, a heat equation that describes the electron temperature is conjugated with a heat equation that describes the lattice temperature. Except from the correct implementation of the heat equations, other factors that should be taken into consideration during the development of the TTM simulation are the correct and accurate modelling of the ultrashort pulsed laser and the appropriate selection of the computational method regarding the targets of each specific study. The aim of this review paper is not only to present the current literature regarding the different TTMs, ultrashort pulsed laser models and computational methods, but also to create mind maps that will help the researcher to choose the most appropriate TTM and computational method regarding the targets of each specific study. Moreover, in this review paper, recommendations for future work are given, regarding the more accurate and realistic modelling of the laser source.

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Understanding the sensitivity of the two-temperature model for electron–phonon coupling measurements

Cited by 12 publications

References 56 publications

Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas

Multiscale modeling of plasma–surface interaction—General picture and a case study of Si and SiO2 etching by fluorocarbon-based plasmas

Modeling thermoreflectance in Au and Ni from molecular dynamics

A Critical Assessment Regarding Two-Temperature Models: An Investigation of the Different Forms of Two-Temperature Models, the Various Ultrashort Pulsed Laser Models and Computational Methods

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