相关论文: Dynamical field theories for biaxial liquid crysta…

We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…

Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain…

We discuss an active phase field crystal (PFC) model that describes a mixture of active and passive particles. First, a microscopic derivation from dynamical density functional theory (DDFT) is presented that includes a systematic treatment…

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…

Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…

Based on static and dynamical density functional theory, a phase-field-crystal model is derived which involves both the translational density and the orientational degree of ordering as well as a local director field. The model exhibits…

Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…

We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…

Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems, since very few…

Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…

We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…

The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…

This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…

The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called…

We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…

The phase-field crystal (PFC) model describes crystal structures at diffusive timescales through a periodic, microscopic density field. It has been proposed to model elasticity in crystal growth and encodes most of the phenomenology related…

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 phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…

The phase field crystal (PFC) approach extends the notion of phase field models by describing the topology of the microscopic structure of a crystalline material. One of the consequences is that local variation of the interatomic distance…

Using a generalized order parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed by apolar particles in three spatial dimensions. Both the translational density and…