相关论文: Entropy-Driven Microstructure Evolution Predicted …

The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…

Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a…

By reformulating the Steepest-Entropy-Ascent (SEA) dynamical model for non-equilibrium thermodynamics in the mathematical language of Differential Geometry, we compare it with the primitive formulation of the GENERIC model and discuss the…

We develop a geometric foundation of microcanonical thermodynamics in which entropy and its derivatives are determined from the geometry of phase space, rather than being introduced through an a priori ensemble postulate. Once the minimal…

Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In…

The complex dynamics of an increasing number of systems is attributed to the emergence of a rugged energy landscape with an exponential number of metastable states. To develop this picture into a predictive dynamical theory I discuss how to…

Sea surface temperature (SST) is a fundamental determinant of global climate dynamics and economic activity. Reliable projections of future SST patterns depend critically on a rigorous characterization of the underlying spatial random…

We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…

An interesting class of physical systems, including those associated with life, demonstrates the ability to hold thermalization at bay and perpetuate states of high free-energy compared to a local environment. In this work, we study quantum…

Grain growth in polycrystals is one of the principal mechanisms that take place during heat treatment of metallic components. This work treats an aspect of the anisotropic grain growth problem. By applying the first principles of…

Dynamic recrystallization is one of the main phenomena responsible for microstructure evolutions during hot forming. Consequently, getting a better understanding of DRX mechanisms and being able to predict them is crucial. This paper…

Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior.…

In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…

The consistent and computationally efficient stochastic statistical approach (SSA) is suggested to study kinetics of nucleation and evolution of nano-sized precipitates in alloys. An important parameter of the theory is the size of locally…

In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by…

The 2D toric code is a prototypical example that exhibits non-trivial topological properties and a ground state possessing a non-trivial topological order. Until now, all the cases studied in the literature have been in the stable…

We introduce a framework for analyzing topological tipping in time-evolutionary point clouds by extending the recently proposed Topological Optimal Transport (TpOT) distance. While TpOT unifies geometric, homological, and higher-order…

A detailed analysis of the growth of a BEC is given, based on quantum kinetic theory, in which we take account of the evolution of the occupations of lower trap levels, and of the full Bose-Einstein formula for the occupations of higher…

Using the inherent structure formalism originally proposed by Stillinger and Weber [Phys. Rev. A 25, 978 (1982)], we generalize the thermodynamics of an energy landscape that has an ideal glass transition and derive the consequences for its…