Related papers: Simulating complex crystal structures using the ph…
We present a derivation of the recently proposed eighth order phase field crystal model [Jaatinen et al., Phys. Rev. E 80, 031602 (2009)] for the crystallization of a solid from an undercooled melt. The model is used to study the planar…
We simulate crystallisation of hard spheres with short-ranged attractive potentials, as a model self-assembling system. We show how measurements of correlation and response functions during assembly can be used to tune the interaction…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
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…
We investigate the phase diagram for the spin-$3/2$ ferromagnetic Blume-Capel model in a transverse crystal field using the standard mean-field approximation within the framework of Bogoliubov inequality for free energy. We draw a very rich…
In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the curvature of the crystal nucleation free-energy…
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…
A free energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the crystallization of fluids in three-dimensions. The symmetry…
We show that by coupling complex three-state systems to branched-polymer like ensembles we can obtain models with gamma-string different from one half. It is also possible to study the interpolation between dynamical and crystalline graphs…
We consider a two-dimensional layer of dipolar particles in the regime of strong dipole moments. Here we can describe the system using classical methods and determine the crystal structure that minimizes the total energy. The dipoles are…
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…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
Three-body distribution functions in classical fluids have been theoretically investigated many times, but have never been measured directly. We present experimental three-point correlation functions that are computed from particle…
The efficiency and stability of halide perovskite-based solar cells and light-emitting diodes directly depend on the intricate dynamics of solid-solid crystallization[1-23]. In this study, we employ a multi-scale approach using random phase…
The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF$_3$ were calculated using the combination of the band structure and Wannier function calculations. Performing an atomic exact diagonalization with thus…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
In numerous solution-processed thin films, a complex morphology resulting from liquid-liquid phase separation (LLPS) or from polycrystallization arises during the drying or subsequent processing steps. The morphology has a strong influence…
We obtain the phase diagram for the Blume-Capel model with bimodal distribution for random crystal fields, in the space of three fields: temperature, crystal field and magnetic field. We find that three critical lines meet at a tricritical…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…