arXiv subjects

K. Trachenko

Publications and source records attributed to K. Trachenko.

At least 37 records · Page 2Linked to original sources

arXiv2020

Speed of sound from fundamental physical constants

Two dimensionless fundamental physical constants, the fine structure constant $α$ and the proton-to-electron mass ratio $\frac{m_p}{m_e}$ are attributed a particular importance from the point of view of nuclear synthesis, formation of heavy elements, planets, and life-supporting structures. Here, we show that a combination of these two constants results in a new dimensionless constant which provides the upper bound for the speed of sound in condensed phases, $v_u$. We find that $\frac{v_u}{c}=α\left(\frac{m_e}{2m_p}\right)^{\frac{1}{2}}$, where $c$ is the speed of light in vacuum. We support this result by a large set of experimental data and first principles computations for atomic hydrogen. Our result expands current understanding of how fundamental constants can impose new bounds on important physical properties.

cond-mat.mtrl-sci↗

arXiv2020

Minimal quantum viscosity from fundamental physical constants

Viscosity of fluids is strongly system-dependent, varies across many orders of magnitude and depends on molecular interactions and structure in a complex way not amenable to first-principles theories. Despite the variations and theoretical difficulties, we find a new quantity setting the minimal kinematic viscosity of fluids: $ν_m=\frac{1}{4π}\frac{\hbar}{\sqrt{m_em}}$, where $m_e$ and $m$ are electron and molecule masses. We subsequently introduce a new property, the "elementary" viscosity $ι$ with the lower bound set by fundamental physical constants and notably involving the proton-to-electron mass ratio: $ι_m=\frac{\hbar}{4π}\left({\frac{m_p}{m_e}}\right)^{\frac{1}{2}}$, where $m_p$ is the proton mass. We discuss the connection of our result to the bound found by Kovtun, Son and Starinets in strongly-interacting field theories.

cond-mat.soft↗

arXiv2020

Evolution of amorphous structure under irradiation: zircon case study

The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of radiation damage have direct implications for the pressing problem of nuclear waste encapsulation. Here, we develop new methods to identify and quantify the damage produced by high-energy collision cascades that are applicable to amorphous structures and perform large-scale molecular dynamics simulations of high-energy collision cascades in a model zircon system. We find that, whereas the averaged probes of order such as pair distribution function do not indicate structural changes, local coordination analysis shows that the amorphous structure substantially evolves due to radiation damage. Our analysis shows a correlation between the local structural changes and enthalpy. Important implications for the long-term storage of nuclear waste follow from our detection of significant local density inhomogeneities. Although we do not reach the point of convergence where the changes of the amorphous structure saturate, our results imply that the nature of this new converged amorphous state will be of substantial interest in future experimental and modelling work.

cond-mat.dis-nn↗

arXiv2019

Quantum dissipation in a scalar field theory with gapped momentum states

Understanding quantum dissipation is important from both theoretical perspective and applications. Here, we show how to describe dissipation in a scalar field theory. We treat dissipation non-perturbatively, represent it by a bilinear term in the Lagrangian and quantize the theory. We find that dissipation promotes a gap in momentum space and reduces the particle energy. As a result, particle mass becomes dressed by dissipation due to self-interaction. The underlying mechanism is similar to that governing the propagation of transverse collective modes in liquids. We discuss the interplay between the dissipative and mass terms, the associated different regimes of field dynamics and the emergence of ultraviolet and infrared cutoffs due to dissipation.

cond-mat.stat-mech↗

arXiv2019

Thermodynamic heterogeneity and crossover in the supercritical state of matter

A hallmark of a thermodynamic phase transition is the qualitative change of system thermodynamic properties such as energy and heat capacity. On the other hand, no phase transition is thought to operate in the supercritical state of matter and, for this reason, it was believed that supercritical thermodynamic properties vary smoothly and without any qualitative changes. Here, we perform extensive molecular dynamics simulations in a wide temperature range and find that a deeply supercritical state is thermodynamically heterogeneous, as witnessed by different temperature dependence of energy, heat capacity and its derivatives at low and high temperature. The evidence comes from three different methods of analysis, two of which are model-independent. We propose a new definition of the relative width of the thermodynamic crossover and calculate it to be in the fairly narrow relative range of 13-20\%. On the basis of our results, we relate the crossover to the supercritical Frenkel line.

cond-mat.stat-mech↗

arXiv2019

The nature of collective excitations and their crossover at extreme supercritical conditions

Physical properties of an interacting system are governed by collective excitations, but their nature at extreme supercritical conditions is unknown. Here, we present direct evidence for propagating solid-like longitudinal phonon-like excitations with wavelengths extending to interatomic separations deep in the supercritical state at temperatures up to 3,300 times the critical temperature. We observe that the crossover of dispersion curves develops at $k$ points reducing with temperature. We interpret this effect as the crossover from the collective phonon to the collisional mean-free path regime of particle dynamics and find that the crossover points are close to both the inverse of the shortest available wavelength in the system and to the particle mean free path inferred from experiments and theory. Notably, both the shortest wavelength and mean free path scale with temperature with the same power law, lending further support to our findings.

cond-mat.stat-mech↗

arXiv2017

Lagrangian formulation and symmetrical description of liquid dynamics

Theoretical description of liquids has been primarily based on the hydrodynamic approach and its generalization to the solid-like regime. We show that the same liquid properties can be derived starting from solid-like equations and generalizing them to account for the hydrodynamic flow. Both approaches predict propagating shear waves with the notable gap in $k$-space. This gives an important symmetry of liquids regarding their description. We subsequently construct a two-field Lagrangian of liquid dynamics where the dissipative hydrodynamic and solid-like terms are treated on equal footing. The Lagrangian predicts two gapped waves propagating in opposite space-time directions. The dissipative and mass terms compete by promoting gaps in $k$-space and energy, respectively. When bare mass is close to the field hopping frequency, both gaps close and the dissipative term annihilates the bare mass.

cond-mat.stat-mech↗

arXiv2017

Supercritical Grüneisen parameter and its universality at the Frenkel line

We study thermo-mechanical properties of matter at extreme conditions deep in the supercritical state, at temperatures exceeding the critical one up to four orders of magnitude. We calculate the Grüneisen parameter γ and find that it decreases with temperature from 3 to 1 on isochores depending on the density. Our results indicate that from the perspective of thermo-mechanical properties, the supercritical state is characterized by the wide range of γ which includes the solid-like values - an interesting finding in view of the common perception of the supercritical state as being an intermediate state between gases and liquids. We rationalize this result by considering the relative weights of oscillatory and diffusive components of the supercritical system below the Frenkel line. We also find that γ is nearly constant at the Frenkel line above the critical point and explain this universality in terms of pressure and temperature scaling of system properties along the lines where particle dynamics changes qualitatively.

cond-mat.soft↗

arXiv2017

Short-range dynamics in the solid and liquid phases

The existence of the phonon-roton minimum has been widely observed for both the solid and liquid phases but so far there is no sufficient theoretical explanation of its origin. In this paper we use a range of techniques to study the dynamics and short-range order for a range of simple materials in their crystalline, amorphous and liquid phases. We perform inelastic neutron scattering (INS) experiments of polycrystalline and liquid barium to study the high-frequency dynamics and understand the mechanisms underlying the atomic motion. Moreover we perform INS simulations for crystals and supercooled liquids, compare the collective excitation spectra and identify similarities. We perform molecular dynamics (MD) simulations for the same materials and present results of population and bond angle distribution showing a short-range order dependence of the different phases, expanding the current knowledge in literature. Finally, we support our findings with a theoretical explanation of the origin of the phonon-roton minima which is observed in both solids and liquids. We study this as a classical phenomenon and we base our explanation on short range interatomic interactions.

cond-mat.other↗

arXiv2017

Emergence and evolution of $k$-gap in spectra of liquid and supercritical states

Fundamental understanding of strongly-interacting systems necessarily involves collective modes, but their nature and evolution is not generally understood in dynamically disordered and strongly-interacting systems such as liquids and supercritical fluids. We report the results of extensive molecular dynamics simulations and provide direct evidence that liquids develop a gap in solid-like transverse spectrum in the reciprocal space, with no propagating modes between zero and a threshold value. In addition to the liquid state, this result importantly applies to the supercritical state of matter. We show that the emerging gap increases with the inverse of liquid relaxation time and discuss how the gap affects properties of liquid and supercritical states.

cond-mat.soft↗

arXiv2017

Experimental evidence of the Frenkel line in supercritical neon

Recent research suggests that the supercritical state consists of liquidlike and gaslike states where particle dynamics and key system properties are qualitatively different. We report experimental evidence of the structural crossover in supercritical neon at pressure and temperature conditions significantly exceeding the critical point values: 250$\,P_c$ and 6.6$\,T_c$. The experimental results show a crossover of the medium-range order structure evidenced by the change of the structure factor with pressure. We also observe the crossover of the short-range order structure indicated by changes in the coordination number. The relative width of the crossover is fairly narrow and is smaller than 10-12 \% in pressure and temperature. By comparing our experimental results with molecular dynamics simulations, we suggest that the observed crossover can be attributed to the Frenkel line and discuss the relationship between the structural crossover and qualitative changes of dynamical and thermodynamic properties of supercritical matter.

cond-mat.mtrl-sci↗

arXiv2017

Direct links between dynamical, thermodynamic and structural properties of liquids: modelling results

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin. The range includes both subcritical liquids and supercritical fluids. We discuss the structural crossover and inter-relationships between structure, dynamics and thermodynamics of liquids and supercritical fluids.

cond-mat.soft↗

arXiv2017

Stable equilibrium point and oscillatory motion of the Universe in a model with variable vacuum energy

We discuss the mechanism by which the field vacuum energy varies as a result of strong self-interaction. We propose a non-perturbative approach to treat strong interactions and discuss the problem in terms of quasi-particles describing the motion of field modes. The resulting vacuum energy is variable and depends on the state of the system. If the interacting scalar field is related to the cosmological field, an acceleration equation with a stable equilibrium point follows in a simple model, predicting the oscillatory behavior of the scale factor and other cosmological effects.

gr-qc↗

arXiv2016

Anomalous vacuum energy and stability of a quantum liquid

We show that the vacuum (zero-point) energy of a low-temperature quantum liquid is a variable property which changes with the state of the system, in notable contrast to the static vacuum energy in solids commonly considered. We further show that this energy is inherently anomalous: it decreases with temperature and gives negative contribution to system's heat capacity. This effect operates in an equilibrium and macroscopic system, in marked contrast to small or out-of-equilibrium configurations discussed previously. We find that the negative contribution is over-compensated by the positive term from the excitation of longitudinal fluctuations and demonstrate how the overall positive heat capacity is related to the stability of a condensed phase at the microscopic level.

cond-mat.stat-mech↗

arXiv2015

Collective modes and thermodynamics of the liquid state

Strongly interacting, dynamically disordered and with no small parameter, liquids took a theoretical status between gases and solids. We review different approaches to liquids and propose that liquids do not need classifying in terms of their proximity to gases and solids. Instead, they are a unique system in their own class with a notably mixed dynamical state in contrast to pure dynamical states of solids and gases. We start with explaining how the first-principles approach to liquids is an intractable, exponentially complex problem of coupled non-linear oscillators with bifurcations. This is followed by a reduction of the problem based on liquid relaxation time $τ$ representing non-perturbative treatment of strong interactions. On the basis of $τ$, solid-like high-frequency modes are predicted and we review related recent experiments. We demonstrate how these modes can be derived by generalizing either hydrodynamic or elasticity equations. We comment on the historical trend to approach liquids using hydrodynamics and compare it to an alternative solid-like approach. We subsequently discuss how collective modes evolve with temperature and how this affects liquid energy and other properties such as fast sound. Here, our emphasis is on real, rather than model, liquids. Highlighting the dominant role of high-frequency modes for liquid energy, we review a wide range of liquids: subcritical low-viscous liquids, supercritical state with two different dynamical and thermodynamic regimes separated by the Frenkel line, highly-viscous liquids and liquid-glass transition. We also discuss liquid-liquid phase transitions where the solid-like properties of liquids have become further apparent. We then discuss gas-like and solid-like approaches to quantum liquids and persisting theoretical problems. We list areas where interesting insights may appear and continue the extraordinary liquid story.

cond-mat.soft↗

arXiv2015

Direct evidence for strong crossover of collective excitations and positive sound dispersion in the supercritical state

Supercritical state has been viewed as an intermediate state between gases and liquids with largely unknown physical properties. Here, we address the important ability of supercritical fluids to sustain collective excitations. We directly study propagating modes on the basis of correlation functions calculated from extensive molecular dynamics simulations, and find that the supercritical system sustains propagating solid-like transverse modes below the Frenkel line but becomes devoid of transverse modes above the line where it supports longitudinal modes only. Important thermodynamic implications of this finding are discussed. We directly detect positive sound dispersion (PSD) below the Frenkel line where transverse modes are operative, quantitatively explain its magnitude on the basis of transverse and longitudinal velocities. PSD disappears above the Frenkel line which therefore demarcates the supercritical phase diagram into two areas where PSD does and does not operate.

cond-mat.stat-mech↗

arXiv2015

Solid-state diffusion in amorphous zirconolite

We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of amorphization and density, and show that a profound increase of solid-state diffusion takes place as a result of amorphization. Importantly, this can take place at the same density as in the crystal, representing an interesting general insight regarding solid-state diffusion. We find that decreasing the density in the amorphous system increases pre-factors of diffusion constants, but not decreasing the activation energy. We also find that atomic species in zirconolite are affected differently by amorphization and density change. Our microscopic insights are relevant for understanding how solid-state diffusion changes due to disorder and for building predictive models of operation of materials to be used to encapsulate nuclear waste.

cond-mat.mtrl-sci↗

arXiv2015

Frenkel Line and Solubility Maximum in Supercritical Fluids

A new dynamic line, the Frenkel line, has recently been proposed to separate the supercritical state into rigid-liquid and non-rigid gas-like uid. The location of Frenkel line on the phase diagram is unknown for real uids. Here, we map the Frenkel line for three important systems: CO2, H2O and CH4. This provides an important demarcation on the phase diagram of these systems, the demarcation that separates two distinct physical states with liquid-like and gas-like properties. We find that the Frenkel line can have similar trend as the melting line above the critical pressure. Moreover, we discuss the relationship between unexplained solubility maxima and Frenkel line, and propose that the Frenkel line corresponds to the optimal conditions for solubility.

cond-mat.soft↗