Related papers: A Multi-Component Phase Field Crystal Model for St…
We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order…
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…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…
During phase transitions certain properties of a material change, such as composition field and lattice-symmetry distortions. These changes are typically coupled, and affect the microstructures that form in materials. Here, we propose a 2D…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
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…
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 model is by now widely used in order to predict crystal nucleation and growth. For colloidal solidification with completely overdamped individual particle motion, we show that the phase-field crystal dynamics can be…
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…
Effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling are examined, for the control of various ordered and disordered phases and their coexistence in both three-dimensional and two-dimensional…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
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…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
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 methodology is applied, for the first time, to study the effect of alloy composition on the clustering behavior of a quenched/aged supersaturated ternary Al alloy system. An analysis of the work of formation is built…
Transformations accompanying shape-instability govern the morphological configuration and distribution of the phases in a microstructure. Owing to the influence of the microstructure on the properties of a material, the stability of…