相关论文: Coupling time scales for simulation of structure t…
The formation of patterned nanostructure in AgCo/Pt/MgO(001) thin film is simulated by a technique of combining molecular dynamics and phase-field theory. The dislocation (strain) network existing in Pt/MgO is used as a template whose…
We briefly review the state-of-the-art in phase-field modeling of microstructure evolution. The focus is placed on recent applications of phase-field simulations of solid-state microstructure evolution and solidification that have been…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different…
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…
Formation of the intermediate phase patterns in the thin-film co-deposition process is simulated using the Stochastic Kinetic Mean-Field method and Monte Carlo. Three basic morphologies of the 2D sections are distinguished: (1) spots…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
A phase-field formulation is introduced to simulate quantitatively microstructural pattern formation in alloys. The thin-interface limit of this formulation yields a much less stringent restriction on the choice of interface thickness than…
In this contribution we investigate the application of phase-field fracture models on non-linear multiscale computational homogenization schemes. In particular, we introduce different phase-fields on a two-scale problem and develop a…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
Understanding the dynamic behavior of the domain structure is critical to the design and application of super-elastic freestanding ferroelectric thin films. The phase-field simulation is currently a powerful tool for observing, exploring,…
In this paper, a thermodynamically consistent phase-field model is proposed to describe the mass transport and reaction processes of multiple species in a fluid. A key feature of this model is that reactions between different species occur…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
We present a continuum theory to describe elastically induced phase transitions between coherent solid phases. In the limit of vanishing elastic constants in one of the phases, the model can be used to describe fracture on the basis of the…
We introduce a new phase-field model which allows for simulation of incoherent solid/solid transformations. Contrary to previous models which impose coherency at the interface, the zero shear-stress condition characteristic of incoherent…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…