Thermodynamic study of plasmas using the principle of maximum entropy
Thermodynamics of plasmas using principle of maximum entropy
Stankiewicz, N.↗
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Quantum entanglement and the thermal hadron
This paper tests how effectively the bound states of strongly-interacting gauge theories are amenable to an emergent description as a thermal ensemble. This description can be derived from a conjectured minimum free-energy principle, with the entanglement entropy of two-parton subsystems playing the role of thermodynamic entropy. This allows us to calculate the ground-state hadron spectrum and wave function over a wide range of parton masses without solving the Schrödinger equation. We carry out this analysis for certain illustrative models in (1+1) dimensions and discuss prospects for higher dimensions.
79 ASTRONOMY AND ASTROPHYSICS↗
Vibrational Entropy of Crystalline Solids from Covariance of Atomic Displacements
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from which we obtain the N-body distribution of atomic displacements, ρN. We calculate the information-theoretic entropy from the expectation value of lnρN. At a first level of approximation, treating individual atomic displacements independently, our method may be applied using Debye–Waller B-factors, allowing diffraction experiments to obtain an upper bound on the thermodynamic entropy. At the next level of approximation we correct the overestimation through inclusion of displacement covariances. We apply this approach to elemental body-centered cubic sodium and face-centered cubic aluminum, showing good agreement with experimental values above the Debye temperatures of the metals. Below the Debye temperatures, we extract an effective vibrational density of states from eigenvalues of the covariance matrix, and then evaluate the entropy quantum mechanically, again yielding good agreement with experiment down to low temperatures. Our method readily generalizes to complex solids, as we demonstrate for a high entropy alloy. Further, our method applies in cases where the quasiharmonic approximation fails, as we demonstrate by calculating the HCP/BCC transition in Ti.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Multicationic interactions mitigating lattice strain in sodium layered cathodes
Transition-metal (TM) layered oxides have emerged as the primary cathode choice for sodium-ion batteries (SIBs) due to their high energy density and sustainable chemistry using non-critical elements. However, their anisotropic lattice strain and stress accumulation during (de)sodiation lead to severe structural degradation, yet an intrinsic strain-depressant approach remains elusive. Herein, we propose entropy regulation with zero Li/Co usage to mitigate harmful lattice displacements and enhance the electrochemical performance of sodium layered cathodes. Our findings demonstrate that high entropy design effectively inhibits TMO 6 octahedra distortions upon cycling, as evidenced by hard X-ray absorption spectroscopy, greatly reducing near-surface structural deconstruction and interface side reactions. Furthermore, multicationic interactions driven by configurational entropy thermodynamically mitigate the formation of oxygen defects and strengthen ligand-to-metal coordination. The complementarity inherent in charge compensation within complex systems is unveiled and the restrained lattice parameters deviations without interior volume residuals are successfully achieved. As a result, the multicationic cathode exhibits improved cycling stability and Na + diffusion kinetics in both half and full cells. The cathode chemistries outlined here broaden the prospects for lattice engineering to alleviate bulk fatigue and open up the possibility to develop an economically viable layered oxides with long durability.
Wang, Haoji [Central South University, Changsha (C↗
Hidden quantum criticality and entanglement in quench dynamics
Entanglement exhibits universal behavior near the ground-state critical point where correlations are long ranged and the thermodynamic entropy is vanishing. On the other hand, a quantum quench imparts extensive energy and results in a build up of entropy, hence no critical behavior is expected at long times. In this work, we present a new paradigm in the quench dynamics of integrable spin chains which exhibit a ground-state order-disorder phase transition at a critical line. Specifically, we consider a quench along the critical line which displays a volume-law behavior of the entropy and exponentially decaying correlations; however, we show that quantum criticality is hidden in higher-order correlations and becomes manifest via measures such as the mutual information and logarithmic negativity. Furthermore, we showcase the scale invariance of the Rényi mutual information between disjoint regions as further evidence for genuine critical behavior. We attribute the emergent quantum criticality to the soft mode not getting excited in spite of the quench. Moreover, the results presented here are universal to models whose low-energy or long-wavelength dynamics are well described by a free-fermionic field theory. Our results are amenable to an experimental realization on different quantum simulator platforms, particularly the Rydberg simulators. Published by the American Physical Society 2024
Paul, Sanku↗
Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering
Understanding the local chemical ordering propensity in random solid solutions, and tailoring its strength, can guide the design and discovery of complex, paradigm-shifting multicomponent alloys. First, we present a simple thermodynamic framework, based solely on binary enthalpies of mixing, to select optimal alloying elements to control the nature and extent of chemical ordering in high-entropy alloys (HEAs). Next, we couple high-resolution electron microscopy, atom probe tomography, hybrid Monte-Carlo, special quasirandom structures, and density functional theory calculations to demonstrate how controlled additions of Al and Ti and subsequent annealing drive chemical ordering in nearly random equiatomic face-centered cubic CoFeNi solid solution. We establish that short-range ordered domains, the precursors of long-range ordered precipitates, inform mechanical properties. Specifically, a progressively increasing local order boosts the tensile yield strengths of the parent CoFeNi alloy by a factor of four while also substantially improving ductility, which breaks the so-called strength–ductility paradox. Finally, we validate the generality of our approach by predicting and demonstrating that controlled additions of Al, which has large negative enthalpies of mixing with the constituent elements of another nearly random body-centered cubic refractory NbTaTi HEA, also introduces chemical ordering and enhances mechanical properties.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Diurnal movements of cotton leaves expressed as thermodynamic work and entropy changes
It is pointed out that some important agricultural crops show heliotropic leaf movements. In these species, the proclivity of leaves to orient either perpendicularly or parallel or in some combination of these positions with respect to the sun is controlled by the leaf turgor and the availability of water. Such an orientational response is particularly noticeable for cotton. Schutt et al. (1985) have detailed leaf trajectories using three angles. The present investigation applies the three-angle representation to leaf trajectory mapping and to the calculation of the phase angle 'gamma' between the individual leaf normals and the solar direction. Using gamma, the thermodynamic work and entropy functions are evaluated and used to distinguish between the behavior of water-stressed and well watered cotton canopies.
Schutt, J. B.↗
Analysis of energy disposal - Thermodynamic aspects of the entropy deficiency of a product state distribution
A thermodynamic-like approach to the characterization of product state distributions is outlined. A moment analysis of the surprisal and the entropy deficiency is presented from a statistical mechanical viewpoint. The role of reactant state selection is discussed using the 'state function' property of the entropy.
Levine, R. D.↗
Trajectory Ensemble Methods Provide Single-Molecule Statistics for Quantum Dynamical Systems
The emergence of experiments capable of probing quantum dynamics at the single-molecule level requires the development of new theoretical tools capable of simulating and analyzing these dynamics beyond an ensemble-averaged description. In this article, we present an efficient method for sampling and simulating the dynamics of the individual quantum systems that make up an ensemble and apply it to study the nonequilibrium dynamics of the ubiquitous spin-boson model. We generate an ensemble of single-system trajectories, and we analyze this trajectory ensemble using tools from classical statistical mechanics. Our results demonstrate that the dynamics of quantum coherence is highly heterogeneous at the single-system level due to variations in the initial bath configuration, which significantly affects the transient exchange of coherence between the system and its bath. Here, we observe that single systems tend to retain coherence over time scales longer than that of the ensemble. We also compute a novel thermodynamic entanglement entropy that quantifies a thermodynamic driving force favoring system–bath entanglement.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DeepThermo: Deep Learning Accelerated Parallel Monte Carlo Sampling for Thermodynamics Evaluation of High Entropy Alloys
Since the introduction of Metropolis Monte Carlo (MC) sampling, it and its variants have become standard tools used for thermodynamics evaluations of physical systems. However, a long-standing problem that hinders the effectiveness and efficiency of MC sampling is the lack of a generic method (a.k.a. MC proposal) to update the system configurations. Consequently, current practices are not scalable. Here we propose a parallel MC sampling framework for thermodynamics evaluation—DeepThermo. By using deep learning–based MC proposals that can globally update the system configurations, we show that DeepThermo can effectively evaluate the phase transition behaviors of high entropy alloys, which have an astronomical configuration space. For the first time, we directly evaluate a density of states expanding over a range of ~e 10,000 for a real material. We also demonstrate DeepThermo’s performance and scalability up to 3,000 GPUs on both NVIDIA V100 and AMD MI250X-based supercomputers.
Yin, Junqi↗
Mapping Local Dissipation and Entropy Production in Complex and Active Fluids
While global entropy production provides a measure of irreversibility, its partitioning into contributions from local regions is key to understanding the mechanisms underlying time-reversal symmetry breaking in complex systems and active matter. Here, by analyzing local heat flows and fluxes, we propose a framework that enables the mapping of local dissipation and entropy production in a nonequilibrium system. We test this approach in simulations of fluids driven through complex environments and active systems. We connect the results across the local and global scales by showing that local dissipation and entropy production satisfy a local version of the usual (global) fluctuation theorem, which accounts for the correlations between the local region and its surroundings. Interestingly, in the case of the active fluid, our analysis reveals that these correlations are of opposite signs for the active (stochastic) and passive (deterministic) contributions to local dissipation.
Entropy↗
Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium
Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.
Hunt, J. L.↗
Tightening the thermodynamic uncertainty relations with null-entropy events: What we learn when nothing happens
Fluctuation theorems establish that thermodynamic processes at the microscale can occasionally result in negative entropy production. At the microscale, another distinct possibility becomes more likely: processes where no entropy is produced overall. In this work, we explore the constraints imposed by such null-entropy events on the fluctuations of thermodynamic currents. By incorporating the probability of null-entropy events, we obtain tighter bounds on finite-time thermodynamic uncertainty relations derived from fluctuation theorems. We validate this framework using an example of a qudit SWAP engine.
FOS: Physical sciences↗
Optimizing Thermodynamic Properties of High Entropy Alloys and Hydrides with Lattice Graph Neural Network Models
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Witman, Matthew David↗
Thermodynamic properties of the heliospheric plasma
A global-scale study is conducted of the radial evolution of the solar wind's temperature (T), number density (n), and entropy (s) thermodynamic properties, on the basis of plasma data from such sources as IMP and ISEE 3, in conjunction with an MHD simulation model. The radial evolution of T and s indicates that the heliospheric plasma is subjected to a heating process; this heating is interpreted to be largely due to the cumulative effect of the shock process with increasing distance from the sun. This simulation model is also used to extrapolate the thermodynamic properties of the solar wind from Voyager 2 to the region of the outer heliosphere that is bounded by the termination shock.
Whang, Y. C.↗
A theoretical investigation of the effect of Ga alloying on thermodynamic stability, electronic-structure, and oxidation resistance of Ti 2 AlC MAX phase
We present a systematic investigation of thermodynamic stability, phase-reaction, and chemical activity of Al containing disordered Ti 2 (Al-Ga)C MAX phases using machine-learning driven high-throughput framework to understand the oxidation resistance behavior with increasing temperature and exposure to static oxygen. The A-site (at Al) disordering of Ti 2 AlC with Ga shows significant change in the chemical activity of Al with increasing temperature and exposure to static oxygen, which is expected to enable surface segregation of Al, thereby, the formation of Al 2 O 3 and improved oxidation resistance. We performed in-depth convex hull analysis of ternary Ti-Al-C, Ti-Ga-C, and Ti-Al-Ga-C based MAX phase, and provide detailed contribution arising from electronic, chemical and vibrational entropies. The thermodynamic analysis shows change in the Gibbs formation enthalpy (ΔG form ) at higher temperatures, which implies an interplay of temperature-dependent enthalpy and entropic contributions in oxidation resistance Ga doped Ti 2 AlC MAX phases. A detailed electronic structure and chemical bonding analysis using crystal orbital Hamilton population method reveal the origin of change in phases stability and in oxidation resistance in disorder Ti2(Al 1-x Ga x )C MAX phases. Our electronic structure analysis correlate well with the change in oxidation resistance of Ga doped MAX phases. We believe our study provides a useful guideline to understand to role of alloying on electronic, thermodynamic, and oxidation related mechanisms of bulk MAX phases, which can work as a precursor to understand oxidation behavior of twodimensional MAX phases, i.e., MXenes (transition metal carbides, carbonitrides and nitrides).
36 MATERIALS SCIENCE↗
A Robust Protocol for Entropy Measurement in Mesoscopic Circuits
Previous measurements utilizing Maxwell relations to measure change in entropy, S, demonstrated remarkable accuracy in measuring the spin-1/2 entropy of electrons in a weakly coupled quantum dot. However, these previous measurements relied upon prior knowledge of the charge transition lineshape. This had the benefit of making the quantitative determination of entropy independent of scale factors in the measurement itself but at the cost of limiting the applicability of the approach to simple systems. To measure the entropy of more exotic mesoscopic systems, a more flexible analysis technique may be employed; however, doing so requires a precise calibration of the measurement. Here, we give details on the necessary improvements made to the original experimental approach and highlight some of the common challenges (along with strategies to overcome them) that other groups may face when attempting this type of measurement.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Physicists make a difference in space cryogenics
An evaluation is made of space cryogenics technology development challenges in whose treatment the unique abilities of physicists have been notably valuable. In addition to such broad concerns as the quantum properties of superfluid He, the basic laws of thermodynamics and entropy, and quantization of such fields as those of phonons and magnons, productive efforts have been made by physicists in the basic principles of SQUIDs, magnetic shielding due to the Meissner effect in superconductors, adiabatic demagnetization, and dilution cooling of He-3 and He-4. These contributions will be of fundamental importance to the IR Telescope for Space and Advanced X-ray Astronomical Facility, which are currently under development.
Petrac, D.↗