Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 1810.08282

Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science

Ryo Yamada·Michael R. von Spakovsky·William T. Reynolds Jr
View original source ↗Read source document ↗Export metadata ↓

Abstract

Steepest-entropy-ascent quantum thermodynamics, or SEAQT, is a unified approach of quantum mechanics and thermodynamics that avoids many of the inconsistencies that can arise between the two theories. Given a set of energy levels, i.e., energy eigenstructure, accessible to a given physical system, SEAQT predicts the unique kinetic path from any initial non-equilibrium state to stable equilibrium by solving a master equation that directs the system along the path of steepest entropy ascent. There are no intrinsic limitations on the length and time scales the method can treat so it is well-suited for calculations where the dynamics over multiple spacial scales need to be taken into account within a single framework. In this paper, the theoretical framework and its advantages are described, and several applications are presented to illustrate the use of the SEAQT equation of motion and the construction of a simplified, reduced-order, energy eigenstructure.

Explore related subjects

cond-mat.mtrl-scicond-mat.stat-mech

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds Jr. 2018-10-18. Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science. https://doi.org/10.1016/j.commatsci.2019.04.031

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

A hierarchy of thermodynamics learning frameworks for inelastic constitutive modeling

Recent advances in physics-augmented neural networks have enabled thermodynamically consistent data-driven constitutive modeling of complex inelastic materials. Most existing approaches, however, implicitly adopt a specific thermodynamic framework and embed structural assumptions such as normality, dual dissipation potentials, or other structure from manually constructed models directly into the learning architecture. Consequently, differences in predictive performance may arise not only from data or network design, but also from the underlying theoretical assumptions. In this work, we present a unified comparison of several thermodynamically consistent inelastic modeling frameworks from a machine learning perspective. We consider internal-variable formulations with dissipation potential, generalized standard materials, and metriplectic structures, and we analyze their structural assumptions, admissible dependencies, convexity requirements, and implications for dissipation and evolution. Each framework is implemented within a common neural potential architecture based on invariant representations and neural ordinary differential equations. This unified setting ensures that performance differences can be attributed to thermodynamic structure rather than architectural variation. The models are trained and evaluated on three representative inelastic datasets generated from high-fidelity representative volume element simulations: an elastoplastic alloy, a viscoelastic composite, and a rate-dependent crystal plasticity polycrystal. By isolating the role of thermodynamic structure, we assess how restrictions such as duality, normality, operator-based evolution, and convexity influence learnability, expressiveness, stability, and generalization.

cond-mat.mtrl-sci↗
arXiv2026

Berry Curvature Driven Transport in Silicon-Compatible Altermagnetic $α$-MnTe Thin Films

Integrating spin-dependent functionality with mainstream semiconductor technology is a central goal of modern spintronics, yet most candidate materials remain incompatible with silicon-based platforms. Here, we report the direct epitaxial integration of $α$-MnTe thin films on Si(111) via molecular beam epitaxy and demonstrate a robust anomalous Hall effect (AHE) in this silicon-compatible altermagnetic system. Despite the absence of net bulk magnetization, the films exhibit a pronounced hysteretic Hall response, providing transport evidence consistent with finite Berry curvature generated by symmetry breaking in the thin-film geometry. High-resolution structural and spectroscopic characterization confirms phase-pure, epitaxial growth with hexagonal NiAs-type symmetry, while magnetotransport measurements reveal correlated hysteresis in both transverse and longitudinal channels with systematic temperature evolution. First-principles calculations reveal substantial uncompensated Berry curvature arising from the spin-split band structure, consistent with altermagnetic symmetry and the origin of the observed Hall response. These results establish MnTe/Si(111) as a silicon-compatible altermagnetic platform and chart a concrete pathway for embedding Berry-phase-driven functionalities into scalable semiconductor device architectures.

cond-mat.mtrl-sci↗
arXiv2026

All-Optical Control of Interfacial Polarization in MoS$_2$/WSe$_2$ Heterobilayers

All-optical tuning of van der Waals heterostructures with coherent radiation offers a promising path toward ultrafast memory and optoelectronic devices. In the first-principles framework of real-time time-dependent density functional theory, we predict the induction of a persistent, long-lived out-of-plane polarization in MoS$_2$/WSe$_2$ heterobilayers, resonantly driven by intense ultrafast pulses. While weak fields preserve the intrinsic type-II band alignment, intermediate intensities trigger a four-fold enhancement of interlayer charge transfer. By analyzing the high-harmonic generation spectrum, we identify a transition from the perturbative to the strong-field regime inducing photoinduced interfacial polarity. We additionally show that lattice strain, ubiquitously present in heterobilayers, can be used as additional knob to adjust the resonant condition without compromising the permanent dipole induction. Our findings provide a theoretical blueprint for the all-optical manipulation of polar phases in low-dimensional heterostructures at the femtosecond scale.

cond-mat.mtrl-sci↗