相关论文: Line and Planar Defects with Zero Formation Free E…

Phase diagrams are essential tools of the materials scientist, showing which phases are at equilibrium under a set of applied thermodynamic conditions. Essentially all phase diagrams today are two dimensional, typically constructed with…

Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…

In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…

Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…

Gibbs' phase rule states that two-phase coexistence of a single-component system, characterized by an n-dimensional parameter-space, may occur in an n-1-dimensional region. For example, the two equilibrium phases of the Ising model coexist…

The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…

Customarily, crystalline solids are defined to be {\em rigid} since they resist changes of shape determined by their boundaries. However, rigid solids cannot exist in the thermodynamic limit where boundaries become irrelevant. Particles in…

Defects in the atomic structure of crystalline materials may spawn electronic bound states, known as \emph{defect states}, which decay rapidly away from the defect. Simplified models of defect states typically assume the defect is…

Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…

We present an example counter to the widely-accepted concept on equilibrium states that "Any thermodynamic equilibrium state of two component systems is determined by specifying 4 thermodynamic variables that include at least 1 extensive…

Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…

We present a unified approach to thermodynamic description of one, two and three dimensional phases and phase transformations among them. The approach is based on a rigorous definition of a phase applicable to thermodynamic systems of any…

Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…

The extended Falicov-Kimball model is analyzed exactly in the ground state at half filling in the limit of large dimensions. In the model the on-site and the intersite density-density interactions between all particles are included. We…

A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…

Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…

Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…

A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…

A new mesoscopic non-equilibrium thermodynamic approach is developed. The approach is based on the thermodynamic identity associated the first and second law of thermodynamics. In the framework of the approach different internal dissipative…

We present a new multiphase-field theory for describing pattern formation in multi-domain and/or multi-component systems. The construction of the free energy functional and the dynamic equations is based on criteria that ensure mathematical…