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The temperature dependence of the thermal boundary resistivity is investigated in glass-embedded Ag particles of radius 4.5 nm, in the temperature range from 300 to 70 K, using all-optical time-resolved nanocalorimetry. The present results…
We recast the Howie-Whelan equations for generating simulated transmission electron microscope (TEM) images, replacing the dependence on local atomic displacements with atomic positions only. This allows very rapid computation of simulated…
An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
Ultracold collisions between spin-polarized Na atoms and vibrationally excited Na_2 molecules are investigated theoretically, using both an inelastic formalism (neglecting atom exchange channels) and a reactive formalism (including atom…
An ab initio molecular dynamics study of femtosecond laser processing of germanium is presented in this paper. The method based on the finite temperature density functional theory is adopted to probe the structural change, thermal motion of…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Metallic nanoparticles, liquefied by fast laser irradiation, go through a rapid change of shape attempting to minimize their surface energy. The resulting nanodrops may be ejected from the substrate when the mechanisms leading to dewetting…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The in plane coefficient of thermal expansion (CTE) and the residual stress of nanostructured W based coatings are extensively investigated. The CTE and the residual stresses are derived by means of an optimized ad-hoc developed…
Properties of nanoparticles have been studied within the framework of Ising model and the method of random-field interactions: the average magnetic moment and position of critical points of the magnetic and the concentration phase…
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…
Self-propelled particles can undergo complex dynamics due to a range of bulk and surface interactions. When a particle is embedded in a host solid near its bulk melting temperature, the latter may melt at the surface of the former in a…
Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…
A theoretical study was conducted of the size dependence of the blocking temperature of a system of interacting core/shell nanoparticles. A method for estimating the blocking temperature of interacting core/shell nanoparticles is presented,…
A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…