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Register a new userKinetics of the Crystalline Nuclei Growth in Glassy Systems
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In this work, we study the crystalline nuclei growth in glassy systems focusing primarily on the early stages of the process, at which the size of a growing nucleus is still comparable with the critical size. On the basis of molecular dynamics simulation results for two crystallizing glassy systems, we evaluate the growth laws of the crystalline nuclei and the parameters of the growth kinetics at the temperatures corresponding to deep supercoolings; herein, the statistical treatment of the simulation results is done within the mean-first-passage-time method. It is found for the considered systems at different temperatures that the crystal growth laws rescaled onto the waiting times of the critically-sized nucleus follow the unified dependence, that can simplify significantly theoretical description of the post-nucleation growth of crystalline nuclei. The evaluated size-dependent growth rates are characterized by transition to the steady-state growth regime, which depends on the temperature and occurs in the glassy systems when the size of a growing nucleus becomes two-three times larger than a critical size. It is suggested to consider the temperature dependencies of the crystal growth rate characteristics by using the reduced temperature scale $widetilde{T}$. Thus, it is revealed that the scaled values of the crystal growth rate characteristics (namely, the steady-state growth rate and the attachment rate for the critically-sized nucleus) as functions of the reduced temperature $widetilde{T}$ for glassy systems follow the unified power-law dependencies. This finding is supported by available simulation results; the correspondence with the experimental data for the crystal growth rate in glassy systems at the temperatures near the glass transition is also discussed.
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The devils staircase is a term used to describe surface or an equilibrium phase diagram in which various ordered facets or phases are infinitely closely packed as a function of some model parameter. A classic example is a 1-D Ising model [bak] wherein long-range and short range forces compete, and the periodicity of the gaps between minority species covers all rational values. In many physical cases, crystal growth proceeds by adding surface layers which have the lowest energy, but are then frozen in place. The emerging layered structure is not the thermodynamic ground state, but is uniquely defined by the growth kinetics. It is shown that for such a system, the grown structure tends to the equilibrium ground state via a devils staircase traversing an infinity of intermediate phases. It would be extremely difficult to deduce the simple growth law based on measurement made on such an grown structure.
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually forming a glass below the glass transition temperature $T_g$. Despite their long lifetimes and the presence of strong barriers that produces an apparent stability, supercooled liquids and glasses remain intrinsically metastable state and thermodynamically unstable towards the crystal. Here we investigated the isothermal crystallization kinetics of the prototypical strong glassformer GeO$_2$ in the deep supercooled liquid at 1100 K, about half-way between $T_m$ and $T_g$. The crystallization process has been observed through time-resolved neutron diffraction for about three days. Data show a continuous reorganization of the amorphous structure towards the alpha-quartz phase with the final material composed by crystalline domains plunged into a low-density, residual amorphous matrix. A quantitative analysis of the diffraction patterns allows determining the time evolution of the relative fractions of crystal and amorphous, that was interpreted through an empirical model for the crystallization kinetics. This approach provides a very good description of the experimental data and identifies a predator-prey-like mechanism between crystal and amorphous, where the density variation acts as blocking barrier.
The THz spectrum of density fluctuations, $S(Q, omega)$, of vitreous GeO$_2$ at ambient temperature was measured by inelastic x-ray scattering from ambient pressure up to pressures well beyond that of the known $alpha$-quartz to rutile polyamorphic (PA) transition. We observe significant differences in the spectral shape measured below and above the PA transition, in particular, in the 30-80 meV range. Guided by first-principle lattice dynamics calculations, we interpret the changes in the phonon dispersion as the evolution from a quartz-like to a rutile-like coordination. Notably, such a crossover is accompanied by a cusp-like behavior in the pressure dependence of the elastic response of the system. Overall, the presented results highlight the complex fingerprint of PA phenomena on the high-frequency phonon dispersion.
Cryogenic rejuvenation in metallic glasses reported in Ketov et al s experiment (Nature(2015)524,200) has attracted much attention, both in experiments and numerical studies. The atomic mechanism of rejuvenation has been conjectured to be related to the heterogeneity of the glassy state, but the quantitative evidence is still elusive. Here we use molecular dynamics simulations of a model metallic glass to investigate the heterogeneity in the local thermal expansion. We then combine the resulting spatial distribution of thermal expansion with a continuum mechanics calculation to infer the internal stresses caused by a thermal cycle. Comparing the internal stress with the local yield stress, we prove that the heterogeneity in thermomechanical response has the potential to trigger local shear transformations, and therefore to induce rejuvenation during a cryogenic thermal cycling.
We investigate the quantum dynamics of Two-Level Systems (TLS) in glasses at low temperatures (1 K and below). We study an ensemble of TLSs coupled to phonons. By integrating out the phonons within the framework of the Gorini-Kossakowski-Sudarshan-Lindblad (GKSL) master equation, we derive analytically the explicit form of the interactions among TLSs, and of the dissipation terms. We find that the unitary dynamics of the system shows clear signatures of Many-Body Localization physics. We study numerically the time behavior of the concurrence, which measures pairwise entanglement also in non-isolated systems, and show that it presents a power-law decay both in the absence and in the presence of dissipation, if the latter is not too large. These features can be ascribed to the strong, long-tailed disorder characterizing the distributions of the model parameters. Our findings show that assuming ergodicity when discussing TLS physics might not be justified for all kinds of experiments on low-temperature glasses.
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