arXiv subjects

Zuzanna Kostera

Publications and source records attributed to Zuzanna Kostera.

3 recordsLinked to original sources

arXiv2026

Crystallisation kinetics of supercooled liquid palladium

In this study, we employ classical molecular dynamics (MD) simulations to investigate the crystallisation kinetics of supercooled liquid palladium and relate the results to time-resolved X-ray diffraction measurements on rapidly quenched Pd thin films. Crystal nucleation and growth rates are determined over the temperature range $700$--$1150~\mathrm{K}$ ($0.38$--$0.65 T_{\mathrm{m}}$) by analysing the evolution of the microstructure during the liquid-to-crystal transition. The self-diffusion coefficient of Pd, obtained from the atomic mean-squared displacement, follows Arrhenius behaviour over the investigated temperature range, with an activation energy of $467(6)~\mathrm{meV/atom}$, consistent with available data for supercooled liquid metals. The steady-state homogeneous nucleation rate exhibits a maximum of approximately $4 \times 10^{35}~\mathrm{m^{-3} s^{-1}}$ near $0.5 T_{\mathrm{m}}$. Crystal growth occurs at velocities of the order of metres per second, with a temperature dependence consistent with diffusion-limited Wilson-Frenkel kinetics rather than the collision-limited regime. Based on multiple statistically independent simulations, a time-temperature-transformation (TTT) diagram for crystallisation onset is constructed. The TTT curve exhibits a nose near $0.5 T_{\mathrm{m}}$ and $100~\mathrm{ps}$, corresponding to a critical cooling rate for vitrification on the order of $10^{13}~\mathrm{K s^{-1}}.$ The simulations reproduce the crystallisation onset time and temperature observed in time-resolved X-ray diffraction experiments on optically molten Pd thin films quenched at $5 \times 10^{11}~\mathrm{K s^{-1}}.$ These results indicate that homogeneous, rather than heterogeneous, nucleation governs the achievable supercooling in the experimentally studied films.

cond-mat.mtrl-sci↗

arXiv2025

Quantum Size Effect in Optically Active Indium Selenide Crystal Phase Heterostructures Grown by Molecular Beam Epitaxy

Indium selenide attracts the interest due to its outstanding electronic and optical properties which are potentially prospective in view of applications in electronic and photonic devices. Most of the polymorphic crystal phases of this semiconductor belong to the family of two-dimensional van der Waals semiconductors. In this study optically active indium selenide crystal phase heterostructures are fabricated by molecular beam epitaxy in a well-controlled manner. It is demonstrated that by changing the growth conditions one may obtain either γ-InSe, or γ-In2Se3, or \b{eta}-yIn2Se3 crystal phases. The most promising crystal phase heterostructures from the point of view of photonic applications is found to be the γ-InSe/γ-In2Se3 heterostructure. An intense optical emission from this heterostructure appears in the near infrared spectral range. The emission energy can be tuned over 250 meV by changing γ-InSe layer thickness which is explained by the quantum size effect. The optically active indium selenide crystal phase heterostructures represent, therefore, an interesting platform for the design of light sources and detectors in the near infra-red. The use of molecular beam epitaxy for this purpose ensures that the structures are fabricated on large surfaces opening the possibility for the design of device prototypes by using lithography methods

cond-mat.mes-hall↗

arXiv2025

Atomic dynamics and local structural disorder during ultrafast melting of polycrystalline Pd

The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear. This study uses molecular dynamics simulations to investigate ultrafast melting in polycrystalline palladium, focusing on the relationship between atomic dynamics quantified by the root-mean-squared displacement (RMSD) and local structural disorder characterized by the deviation from centrosymmetry. In the crystal bulk, melting is preceded by a gradual rise in the RMSD and local disorder. As the Lindemann limit for the RMSD is approached, the increasing concentration of lattice defects is manifested by a discontinuous rise in disorder. On melting, the rise is followed by a rapid increase in displacement, indicative of atomic flow. In contrast, the grain boundaries undergo melting through a continuous increase of both the displacement and the disorder, resembling a glass transition on heating.

cond-mat.mtrl-sci↗