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Register a new userEvidence for coincidence of Kauzmann temperature and liquid-liquid transition temperature in supercooled silicon
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We present a review on the study of metastable silicon, primarily focusing mainly on the aspects of liquid-liquid transition, critical point and phase behaviour, structural and dynamic properties of liquid phase as well as crystal nucleation. We begin with an extensive survey of the investigations of liquid silicon pursued over three decades, with salient experimental, theoretical and simulation results. Following which we present various scenarios put forward to rationalize the density and related anomalies often observed in water and other network forming liquids. After which we present the more recent investigations (both simulation and experimental works) of the phase behavior of Silicon. Since a significant part of metastable silicon work is on a classical empirical potential an important question to address is the reliability of this potential in describing the behavior of silicon. To provide a critical assessment of the applicability of classical simulation results to real silicon we present a comparison of the structural, dynamical, and thermodynamic quantities obtained from the SW potential with those from ab initio simulations and with available experimental data. We also discuss the sensitivity of the thermodynamic properties to model parameters.
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical potential, Sastry and Angell [1] demonstrated a first order liquid-liquid transition in supercooled silicon, subsequently supported by experimental and simulation studies. Here, we report evidence for a liquid-liquid critical end point at negative pressures, from computer simulations using the SW potential. Compressibilities exhibit a growing maximum upon lowering temperature below 1500 K and isotherms exhibit density discontinuities below 1120 K, at negative pressure. Below 1120 K, isotherms obtained from constant volume-temperature simulations exhibit non-monotonic, van der Waals-like behavior signaling a first order transition. We identify Tc ~ 1120 +/- 12 K, Pc -0.60 +/- 0.15 GPa as the critical temperature and pressure for the liquid-liquid critical point. The structure of the liquid changes dramatically upon decreasing the temperature and pressure. Diffusivities vary over 4 orders of magnitude, and exhibit anomalous pressure dependence near the critical point. A strong relationship between local geometry quantified by the coordination number, and diffusivity, is seen, suggesting that atomic mobility in both low and high density liquids can usefully be analyzed in terms of defects in the tetrahedral network structure. We have constructed the phase diagram of supercooled silicon. We identify the lines of compressibility, density extrema (maxima and minima) and the spinodal which reveal the interconnection between thermodynamic anomalies and the phase behaviour of the system as suggested in previous works [2-9]
We propose a unified model combining the first-order liquid-liquid and the second-order ferroelectric phase transitions models and explaining various features of the $lambda$-point of liquid water within a single theoretical framework. It becomes clear within the proposed model that not only does the long-range dipole-dipole interaction of water molecules yield a large value of dielectric constant $epsilon$ at room temperatures, our analysis shows that the large dipole moment of the water molecules also leads to a ferroelectric phase transition at a temperature close to the lambda-point. Our more refined model suggests that the phase transition occurs only in the low density component of the liquid and is the origin of the singularity of the dielectric constant recently observed in experiments with supercooled liquid water at temperature T~233K. This combined model agrees well with nearly every available set of experiments and explains most of the well-known and even recently obtained results of MD simulations.
Disorder-induced magnetoresistance has been reported in a range of solid metals and semiconductors, however, the underlying physical mechanism is still under debate because it is difficult to experimentally control. Liquid metals, due to lack of long-range order, offers an ideal model system where many forms of disorder can be deactivated by freezing the liquid. Here we report non-saturating magnetoresistance discovered in the liquid state of three metals: Ga, Ga-In-Sn and Bi-Pb-Sn-In alloys. The giant magnetoresistance appears above the respective melting points and has a maximum of 2500% at 14 Tesla. The reduced diamagnetism in the liquid state implies that a short-mean free path of the electron, induced by the spatial distribution of the liquid structure, is a key factor. A potential technological merit of this liquidtronic magnetoresistance is that it naturally operates at higher temperatures.
A bulk metallic glass forming alloy is subjected to shear flow in its supercooled state by compression of a short rod to produce a flat disc. The resulting material exhibits enhanced crystallization kinetics during isothermal annealing as reflected in the decrease of the crystallization time relative to the non-deformed case. The transition from quiescent to shear-accelerated crystallization is linked to strain accumulated during shear flow above a critical shear rate $dotgamma_capprox 0.3$ s$^{-1}$ which corresponds to P{e}clet number, $Pesimmathcal{O}(1)$. The observation of shear accelerated crystallization in an atomic system at modest shear rates is uncommon. It is made possible here by the substantial viscosity of the supercooled liquid which increases strongly with temperature in the approach to the glass transition. We may therefore anticipate the encounter of non-trivial shear-related effects during thermoplastic deformation of similar systems.
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