相关论文: Optimal Selection of Structural Degree of Freedoms…
For classical discrete systems under constant composition, a set of microscopic state dominantly contributing to thermodynamically equilibrium structure should depend on temperature and energy through Boltzmann factor, exp(-bE). Despite…
For classical system under constant composition, macroscopic structure in thermodynamically equilibrium state can be determined through the so-called canonical average, including sum over possible microscopic states on phase space. Although…
Our recent study reveals that macroscopic structure in thermodynamically equilibrium state and its temperature dependence for classical discrete system can be well-characterized by a single specially-selected microscopic state (which we…
For classical discrete systems with constant composition (typically referred to substitutional alloys) under thermodynamically equilibrium state, macroscopic structure should in principle depend on temperature and many-body interaction…
For substitutional crystalline solids typically referred to classical discrete system under constant composition, macroscopic structure in thermodynamically equilibrium state can be typically obtained through canonical average, where a set…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
In classical systems, we reexamine how macroscopic structures in equilibrium state connect with spatial con- straint on the systems: e.g., volume and density as the constraint for liquids in rigid box, and crystal lattice as the constraint…
For classical discrete systems under constant composition, it has been considered that genuine thermodynamic variables such as free energy cannot be generally determined from information about a single or a few selected microscopic states.…
For classical systems, expectation value of macroscopic property in equilibrium state can be typically provided through thermodynamic (so-called canonical) average, where summation is taken over possible states in phase space (or in…
Recently, we clarify connection of spatial constraint and equilibrium macroscopic properties in disordered states of classical system under the fixed composition; namely few special microscopic states, independent of constituent elements,…
There is a common view in thermodynamics that the behavior of a macroscopic system can be described by only a few state variables. Although this is true for many cases, it is unclear whether it is meaningful to ask how many state variables…
In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…
For classical many-body systems, our recent study reveals that expectation value of internal energy, structure, and free energy can be well characterized by a single specially-selected microscopic structure. This finding relies on the fact…
Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in simple thermodynamic systems with temperature-independent heat capacities is TC/k. A…
Potential energy landscape (PEL) is essential to determine phase stability, reaction path, and other important physical as well as chemical properties. Whereas given PEL can reasonably determine the properties in thermodynamically…
This paper investigates a class of controlled stochastic partial differential equations (SPDEs) arising in the modeling of composite materials with spatially varying properties. The state equation describes the evolution of a material…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
We examine the question of whether the formal expressions of equilibrium statistical mechanics can be applied to time independent non-dissipative systems that are not in true thermodynamic equilibrium and are nonergodic. By assuming the…
When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric with respect to equiatomic composition. Meanwhile, when the…
A systematic Bayesian framework is developed for physics constrained parameter inference ofstochastic differential equations (SDE) from partial observations. The physical constraints arederived for stochastic climate models but are…