Related papers: Phase Field Crystal Modeling as a Unified Atomisti…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
Materials are often heterogeneous at various length scales, with variations in grain structure, defects, and composition which has a strong influence on the emergent macroscopic plastic behavior. In particular, heterogeneities lead to…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
We derive the amplitude expansion for a phase-field-crystal (APFC) model that captures the basic physics of magneto-structural interactions. The symmetry breaking due to magnetization is demonstrated, and the characterization of the…
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…
Phase field models have emerged as a powerful and flexible framework for simulating complex interface-driven phenomena across a wide range of scientific and engineering applications. In fracture mechanics, the phase field…
The phase-field model (PFM) represents the crack geometry in a diffusive way without introducing sharp discontinuities. This feature enables PFM to effectively model crack propagation compared with numerical methods based on discrete crack…
A continuum theory is used to predict scaling laws for the morphological relaxation of crystal surfaces in two independent space dimensions. The goal is to unify previously disconnected experimental observations of decaying surface…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
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…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
To develop a dislocation-based statistical continuum theory of crystal plasticity is a major challenge of materials science.During the last two decades such a theory has been developed for the time evolution of a system of parallel edge…
Plastic deformation In crystalline materials is controlled by the motion and interactions of dislocations [AND 17]. Discrete Dislocation Dynamics (DDD) simulations have now existed for about 25 years to investigate plastic flow at the…
Atomic level defects such as dislocations play key roles in determining the macroscopic properties of crystalline materials. Their effects are important and wide-reaching, and range from increased chemical reactivity to enhanced mechanical…
In small-scale metallic systems, collective dislocation activity has been correlated with size effects in strength and with a step-like plastic response under uniaxial compression and tension. Yielding and plastic flow in these samples is…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
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…