Dmitriy S. Ivanov

Nanocrystalline structure of nanobump generated by localized photoexcitation of metal film

The extreme cooling rates in material processing can be achieved in a number of current and emerging femtosecond laser techniques capable of highly localized energy deposition. The mechanisms of rapid solidification of a nanoscale region of a metal film transiently melted by a localized photoexcitation are investigated in a large-scale atomistic simulation. The small size of the melted region, steep temperature gradients, and fast two-dimensional electron heat conduction result in the cooling rate exceeding 1013 K/s and create conditions for deep undercooling of the melt. The velocity of the liquid/crystal interface rises up to the maximum value of ∼80 m/s during the initial stage of the cooling process and stays approximately constant as the temperature of the melted region continues to decrease. When the temperature drops down to the level of ∼0.6Tm, a massive homogeneous nucleation of the crystal phase inside the undercooled liquid region takes place and prevents the undercooled liquid from reaching th...

Computer modeling of laser melting and spallation of metal targets

The mechanisms of melting and photomechanical damage/spallation occurring under extreme superheating/deformation rate conditions realized in short pulse laser processing are investigated in a computational study performed with a hybrid atomistic-continuum model. The model combines classical molecular dynamics method for simulation of non-equilibrium processes of lattice superheating and fast phase transformations with a continuum description of the laser excitation and subsequent relaxation of the conduction band electrons. The kinetics and microscopic mechanisms of melting are investigated in simulations of laser interaction with free-standing Ni films and bulk targets. A significant reduction of the overheating required for the initiation of homogeneous melting is observed and attributed to the relaxation of laser-induced stresses, which leads to the uniaxial expansion and associated anisotropic lattice distortions. The evolution of photomechanical damage is investigated in a large-scale simulation of laser spallation of a 100 nm Ni film. The evolution of photomechanical damage is observed to take place in two stages, the initial stage of void nucleation and growth, when both the number of voids and the range of void sizes are increasing, followed by the void coarsening, coalescence and percolation, when large voids grow at the expense of the decreasing population of small voids. In both regimes the size distributions of voids are found to be well described by the power law with an exponent gradually increasing with time. A good agreement of the results obtained for the evolution of photomechanical damage in a metal film with earlier results reported for laser spallation of molecular systems and shock-induced back spallation in metals suggests that the observed processes of void nucleation, growth and coalescence may reflect general characteristics of the dynamic fracture at high deformation rates.

Modelling ultrafast laser ablation

This review is devoted to the study of ultrafast laser ablation of solids and liquids. The ablation of condensed matter under exposure to subpicosecond laser pulses has a number of peculiar properties which distinguish this process from ablation induced by nanosecond and longer laser pulses. The process of ultrafast ablation includes light absorption by electrons in the skin layer, energy transfer from the skin layer to target interior by nonlinear electronic heat conduction, relaxation of the electron and ion temperatures, ultrafast melting, hydrodynamic expansion of heated matter accompanied by the formation of metastable states and subsequent formation of breaks in condensed matter. In case of ultrashort laser excitation, these processes are temporally separated and can thus be studied separately. As for energy absorption, we consider peculiarities of the case of metal irradiation in contrast to dielectrics and semiconductors. We discuss the energy dissipation processes of electronic thermal wave and lattice heating. Different types of phase transitions after ultrashort laser pulse irradiation as melting, vaporization or transitions to warm dense matter are discussed. Also nonthermal phase transitions, directly caused by the electronic excitation before considerable lattice heating, are considered. The final material removal occurs from the physical point of view as expansion of heated matter; here we discuss approaches of hydrodynamics, as well as molecular dynamic simulations directly following the atomic movements. Hybrid approaches tracing the dynamics of excited electrons, energy dissipation and structural dynamics in a combined simulation are reviewed as well.

Atomic/Molecular-Level Simulations of Laser–Materials Interactions

Molecular/atomic-level computer modeling of laser–materials interactions is playing an increasingly important role in the investigation of complex and highly nonequilibrium processes involved in short-pulse laser processing and surface modification. This chapter provides an overview of recent progress in the development of computational methods for simulation of laser interactions with organic materials and metals. The capabilities, advantages, and limitations of the molecular dynamics simulation technique are discussed and illustrated by representative examples. The results obtained in the investigations of the laser-induced generation and accumulation of crystal defects, mechanisms of laser melting, photomechanical effects, and spallation, as well as phase explosion and massive material removal from the target (ablation) are outlined and related to the irradiation conditions and properties of the target material. The implications of the computational predictions for practical applications, as well as for the theoretical description of the laser-induced processes are discussed.

Atomistic-continuum modeling of short laser pulse melting of Si targets

We present an atomistic-continuum model to simulate ultrashort laser-induced melting processes in semiconductor solids on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with a Molecular Dynamics method at atomic level, whereas the laser light absorption, strong generated electron-phonon non-equilibrium, fast diffusion and heat conduction due to photo-excited free carriers are accounted for in the continuum. We give a detailed description of the model, which is then applied to study the mechanism of short laser pulse melting of free standing Si films. The effect of laser-induced pressure and temperature of the lattice on the melting kinetics is investigated. Two competing melting mechanisms, heterogeneous and homogeneous, were identified. Apart of classical heterogeneous melting mechanism, the nucleation of the liquid phase homogeneously inside the material significantly contributes to the melting process. The simulations showed, that due to the open diamond structure of the crystal, the laser-generated internal compressive stresses reduce the crystal stability against the homogeneous melting. Consequently, the latter can take a massive character within several picoseconds upon the laser heating. Due to negative volume of melting of modeled Si material, -7.5%, the material contracts upon the phase transition, relaxes the compressive stresses and the subsequent melting proceeds heterogeneously until the excess of thermal energy is consumed. The threshold fluence value, at which homogeneous nucleation of liquid starts contributing to the classical heterogeneous propagation of the solid-liquid interface, is found from the series of simulations at different laser input fluences. On the example of Si, the laser melting kinetics of semiconductors was found to be noticeably different from that of metals with fcc crystal structure.

Molecular Dynamics Simulations of Shocks Including Electronic Heat Conduction and Electron‐Phonon Coupling

Shocks are often simulated using the classical molecular dynamics (MD) method in which the electrons are not included explicitly and the interatomic interaction is described by an effective potential. As a result, the fast electronic heat conduction in metals and the coupling between the lattice vibrations and the electronic degrees of freedom can not be represented. Under conditions of steep temperature gradients that can form near the shock front, however, the electronic heat conduction can play an important part in redistribution of the thermal energy in the shocked target. We present the first atomistic simulation of a shock propagation including the electronic heat conduction and electron‐phonon coupling. The computational model is based on the two‐temperature model (TTM) that describes the time evolution of the lattice and electron temperatures by two coupled non‐linear differential equations. In the combined TTM‐MD method, MD substitutes the TTM equation for the lattice temperature. Simulations are performed with both MD and TTM‐MD models for an EAM Al target shocked at 300 kbar. The target includes a tilt grain boundary, which provides a region where shock heating is more pronounced and, therefore, the effect of the electronic heat conduction is expected to be more important. We find that the differences between the predictions of the MD and TTM‐MD simulations are significantly smaller as compared to the hydrodynamics calculations performed at similar conditions with and without electronic heat conduction.

Molecular-dynamics study of the mechanism of short-pulse laser ablation of single-crystal and polycrystalline metallic targets

Short-pulse laser radiation focused on the surface of a material can simultaneously cause a large number of interconnected nonequilibrium processes that occur in a submicron interval within several picoseconds. Under the implemented extremal conditions, the ablation mechanism induced in a solid substance is extremely complex and has elicited numerous contradictory interpretations. A possible way to investigate its mechanism under strong nonequilibrium conditions is by using molecular dynamics. This method is used in this paper as a basis for a hybrid atomistically continuous model to describe how a picosecond laser pulse interacts with single-crystal and polycrystalline targets made from gold. The kinetics and the mechanism of induced ablation are studied. Differences are detected, and their causes are determined.

On the interatomic interaction potential that describes bond weakening in classical molecular-dynamic modelling

Rapid nonthermal melting can occur under the action of a supershort laser pulse in semiconductors. An attractive method for quantitatively describing the kinetics of such effects can be molecular-dynamic modelling, in which the interatomic potential depends on the parameters of the excited carriers. This paper discusses the properties that such a potential must possess. Based on a simple model for photoexcited carriers, it is shown that the condition of conservation of energy imposes definite requirements on the potential.

Specifics of electron–ion heat exchange under intense photoexcitation of dielectrics with ultrashort laser pulses

The rate of energy exchange between overheated electrons and the lattice of a dielectric exposed to an ultrashort laser pulse is analyzed in the case of electron scattering by the deformation potential of acoustical phonons and the polarization potential of optical phonons. The temperature and concentration dependences of the emerging heat flux are determined, and analytical approximating expressions are proposed. Estimates for silica are given.

Nanoscale structures generation within the surface layer of metals with short UV laser pulses

We have completed modeling of a laser pulse influence on a gold target. We have applied a hybrid atomistic-continuum model to analyze the physical mechanisms responsible for the process of nanostructuring. The model combines the advantages of Molecular Dynamics and Two Temperature Model. We have carried out a direct comparison of the modeling results and experimental data on nano-modification due to a single ps laser pulse at the energy densities significantly exceeding the melting threshold. The experimental data is obtained due to a laser pulse irradiation at the wavelength of 248 nm and duration of 1.6 ps. The mask projection (diffraction grating) creates the sinusoidal intensity distribution on a gold surface with periods of 270 nm, 350 nm, and 500 nm. The experimental data and modeling results have demonstrated a good match subject to complex interrelations between a fast material response to the laser excitation, generation of crystal defects, phase transitions and hydrodynamic motion of matter under condition of strong laser-induced non-equilibrium. The performed work confirms the proposed approach as a powerful tool for revealing the physical mechanisms underlying the process of nanostructuring of metal surfaces. Detailed understanding of the dynamics of these processes gives the possibility for designing the topology of functional surfaces on nanoand micro-scales.