Related papers: Complex order-parameter phase-field models derived…
Understanding the microstuctural evolution during the sintering process is of high relevance as it is a key part in many industrial manufacturing processes. Simulations are one avenue to achieve this understanding, especially field-resolved…
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…
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
While crack nucleation and propagation in the brittle or quasi-brittle regime can be predicted via variational or material-force-based phase field fracture models, these models often assume that the underlying elastic response of the…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Over the past few decades, the phase-field method for fracture has seen widespread appeal due to the many benefits associated with its ability to regularize a sharp crack geometry. Along the way, several different models for including the…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
Past models of stress-strain response under cyclic loading mainly rely on macroscopic equations which consider microstructure evolution indirectly or simply discard microstructure information. Modern materials science, on the other hand,…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
In this paper we provide a detailed convergence analysis for an unconditionally energy stable, second-order accurate convex splitting scheme for the Modified Phase Field Crystal equation, a generalized damped wave equation for which the…
In this contribution, a variational diffuse modeling framework for cracks in heterogeneous media is presented. A static order parameter smoothly bridges the discontinuity at material interfaces, while an evolving phase-field captures the…
Photonic crystals (PhCs) have emerged as a popular platform for realizing various topological phases due to their flexibility and potential for device applications. In this article, we present a comprehensive classification of topological…
We describe two dimensional models with a metallic Fermi surface which display quantum phase transitions controlled by strongly interacting critical field theories below their upper critical dimension. The primary examples involve…
Multidimensional separations data have the capacity to reveal detailed information about complex biological samples. However, data analysis has been an ongoing challenge in the area since the peaks that represent chemical factors may drift…
The active Phase-Field-Crystal (aPFC) model combines elements of the Toner-Tu theory for self-propelled particles and the classical Phase-Field-Crystal (PFC) model that describes the transition between liquid to crystalline phases. In the…
The phase field paradigm, in combination with a suitable variational structure, has opened a path for using Griffith's energy balance to predict the fracture of solids. These so-called phase field fracture methods have gained significant…
Computational modeling of faulting processes is an essential tool for understanding earthquake mechanics but remains challenging due to the structural and material complexities of fault zones. The phase-field method has recently enabled…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…
The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…