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Register a new userEntropy-Driven Microstructure Evolution Calculated with the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
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A Potts model and the Replica Exchange Wang-Landau algorithm are used to construct an energy landscape for a crystalline solid containing surfaces and grain boundaries. The energy landscape is applied to an equation of motion from the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework to explore the kinetics of three distinct kinds of microstructural evolution: polycrystalline sintering, precipitate coarsening, and grain growth. The steepest entropy ascent postulate predicts unique kinetic paths for these non-equilibrium processes without needing any detailed information about the underlying physical mechanisms of the processes. A method is also proposed for associating the kinetic path in state space to a set of smoothly evolving microstructural descriptors. The SEAQT-predicted kinetics agree well with available experimental kinetics for ZrO2 sintering, Al3Li precipitate coarsening, and grain growth in nanocrystalline Pd. The computational cost associated with calculating the energy landscape needed by the approach is comparable to a Monte Carlo simulation. However, the subsequent kinetic calculations from the SEAQT equation of motion are quite modest and save considerable computational resources by obviating the need for averaging multiple kinetic Monte Carlo runs.
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Our everyday descriptions of the universe are highly coarse-grained, following only a tiny fraction of the variables necessary for a perfectly fine-grained description. Coarse graining in classical physics is made natural by our limited powers of observation and computation. But in the modern quantum mechanics of closed systems, some measure of coarse graining is inescapable because there are no non-trivial, probabilistic, fine-grained descriptions. This essay explores the consequences of that fact. Quantum theory allows for various coarse-grained descriptions some of which are mutually incompatible. For most purposes, however, we are interested in the small subset of ``quasiclassical descriptions defined by ranges of values of averages over small volumes of densities of conserved quantities such as energy and momentum and approximately conserved quantities such as baryon number. The near-conservation of these quasiclassical quantities results in approximate decoherence, predictability, and local equilibrium, leading to closed sets of equations of motion. In any description, information is sacrificed through the coarse graining that yields decoherence and gives rise to probabilities for histories. In quasiclassical descriptions, further information is sacrificed in exhibiting the emergent regularities summarized by classical equations of motion. An appropriate entropy measures the loss of information. For a ``quasiclassical realm this is connected with the usual thermodynamic entropy as obtained from statistical mechanics. It was low for the initial state of our universe and has been increasing since.
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Quantum Brownian motion model is a typical model in the study of nonequilibrium quantum thermodynamics. Entropy is one of the most fundamental physical concepts in thermodynamics. In this work, by solving the quantum Langevin equation, we study the von Neumann entropy of a particle undergoing quantum Brownian motion. In both the strong and the weak coupling regimes, we obtain the analytical expression of the time evolution of the Wigner function in terms of the initial Wigner function. The result is applied to the thermodynamic equilibrium initial state, which reproduces its classical counterpart in the high-temperature limit. Based on these results, for those initial states having well-defined classical counterparts, we obtain the explicit expression of the quantum corrections to the entropy of the system. Moreover, under the Markovian approximation, we obtain the expression of the quantum corrections to the total entropy production rate ${e_{rm p}}$ and the heat dissipation rate ${h_{rm d}}$. Our results bring important insights to the understanding of entropy in open quantum systems.
Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of the total entropy of the system. This is valid across truly mind boggling length scales - from nanoparticles to galaxies. However, quantitative measurements of entropy change using calorimetry are predominantly macroscopic, with direct atomic scale measurements being exceedingly rare. Here for the first time, we experimentally quantify the polar configurational entropy (in meV/K) using sub-r{a}ngstr{o}m resolution aberration corrected scanning transmission electron microscopy. This is performed in a single crystal of the prototypical ferroelectric $mathsf{LiNbO_3}$ through the quantification of the niobium and oxygen atom column deviations from their paraelectric positions. Significant excursions of the niobium - oxygen polar displacement away from its symmetry constrained direction is seen in single domain regions which increases in the proximity of domain walls. Combined with first principles theory plus mean field effective Hamiltonian methods, we demonstrate the variability in the polar order parameter, which is stabilized by an increase in the magnitude of the configurational entropy. This study presents a powerful tool to quantify entropy from atomic displacements and demonstrates its dominant role in local symmetry breaking at finite temperatures in classic, nominally Ising ferroelectrics.
We study quantum coarse-grained entropy and demonstrate that the gap in entropy between local and global coarse-grainings is a natural generalization of entanglement entropy to mixed states and multipartite systems. This quantum correlation entropy $S^{rm QC}$ is additive over independent systems, is invariant under local unitary operations, measures total nonclassical correlations (vanishing on states with strictly classical correlation), and reduces to the entanglement entropy for bipartite pure states. It quantifies how well a quantum system can be understood via local measurements, and ties directly to non-equilibrium thermodynamics, including representing a lower bound on the quantum part of thermodynamic entropy production. We discuss two other measures of nonclassical correlation to which this entropy is equivalent, and argue that together they provide a unique thermodynamically distinguished measure.
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