Atomistic simulation of laser ablation of gold: Effect of pressure relaxation

Norman, G. É.; Starikov, Sergey N.; Stegaĭlov, V. V.

doi:10.1134/s1063776112040115

Cited by 78 publications

(44 citation statements)

References 36 publications

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“…However atomistic modelling gives the possibility to capture a richer spectrum of structural transitions and nucleation effects (e.g. [10][11][12][13][14][15][16][17][18]).…”

Section: Introductionmentioning

confidence: 99%

Pressure in electronically excited warm dense metals

Stegaĭlov

Zhilyaev

2015

Contrib. Plasma Phys.

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Non-equilibrium two-temperature warm dense metals consist of the ion subsystem that is subjected to structural transitions and involved in the mass transfer, and the electron subsystem that in various pulsed experiments absorbs energy and then evolves together with ions to equilibrium. Definition of pressure in such non-equilibrium systems causes certain controversy. In this work we make an attempt to clarify this definition that is vital for proper description of the whole relaxation process. Using the density functional theory we analyze on examples of Al and Au electronic pressure components in warm dense metals. Appealing to the Fermi gas model we elucidate a way to find a number of free delocalized electrons in warm dense metals.

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“…However atomistic modelling gives the possibility to capture a richer spectrum of structural transitions and nucleation effects (e.g. [10][11][12][13][14][15][16][17][18]).…”

Section: Introductionmentioning

confidence: 99%

Pressure in electronically excited warm dense metals

Stegaĭlov

Zhilyaev

2015

Contrib. Plasma Phys.

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“…We have investigated the accuracy of the only available electronic temperature dependent (ETD) potential for Au recently developed by Norman et al, 56 which was parameterized with respect to several T e points by the force-matching technique. 57 We interpolated it using cubic splines in 0.05-eV increments and examined whether it reproduces the increase in the ab initio equilibrium lattice spacing in the electronic temperature range considered here.…”

Section: T E -Dependent Potentialmentioning

confidence: 99%

“…To include the effect of modified interactions at high T e , we employ the ETD potential that takes into account the reduced nuclear screening caused by the excited electronic distribution 56 (see Sec. IIC).…”

Section: High-fluence Regimementioning

confidence: 99%

Structural dynamics of laser-irradiated gold nanofilms

et al. 2013

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We performed relativistic ultrafast electron diffraction (UED) measurements of the structural dynamics of photoexcited gold nanofilms and developed an atomistic model, based on the two-temperature molecular dynamics (2T-MD) method, which allows us to make a direct comparison of the time evolutions of measured and calculated Bragg peaks. The quantitative agreement between the temporal evolutions of the experimental and theoretical Bragg peaks at all fluences suggests that the 2T-MD method provides a faithful atomistic representation of the structural evolution of photoexcited gold films. The results reveal the transition between slow heterogeneous melting at low absorbed photon fluence to rapid homogeneous melting at higher fluence and nonthermally driven melting at very high fluence. At high laser fluence, the time evolution of Bragg peaks calculated using the conventional 2T-MD model disagrees with experiment. We show that using an interatomic potential that directly depends on the electron temperature delivers a much better agreement with UED data. Finally, our ab initio calculations of phonon spectra suggest electronic bond softening, if the nanofilms can expand freely under electronic pressure, and bond hardening, if they are constrained in all three dimensions.

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“…Deploying T e -dependent force fields has been attempted for just four materials that we are aware of: Si [32][33][34], W [35,36], Au [37], and Mo [38]. However, each one of these studies has a significant flaw.…”

Section: Introductionmentioning

confidence: 99%

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

Darkins

Murphy

et al. 2018

Phys. Rev. B

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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.

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Atomistic simulation of laser ablation of gold: Effect of pressure relaxation

Cited by 78 publications

References 36 publications

Pressure in electronically excited warm dense metals

Pressure in electronically excited warm dense metals

Structural dynamics of laser-irradiated gold nanofilms

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

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