Classical dynamical density functional theory: from fundamentals to applications

M te Vrugt, H Löwen, R Wittkowski - Advances in Physics, 2020 - Taylor & Francis
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …

Recent advances in binary colloidal crystals for photonics and porous material fabrication

Z Zhang, G Yi, P Li, X Zhang, Z Wan… - The Journal of …, 2021 - ACS Publications
In the past few years, binary colloidal crystals (BCCs) composed of both large and small
particles have attracted considerable attention from the scientific community as an exciting …

Derivation and analysis of a phase field crystal model for a mixture of active and passive particles

M te Vrugt, MP Holl, A Koch… - … and Simulation in …, 2022 - iopscience.iop.org
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 is …

Numerical approximation of the two-component PFC models for binary colloidal crystals: efficient, decoupled, and second-order unconditionally energy stable …

Q Li, L Mei - Journal of Scientific Computing, 2021 - Springer
In this paper, we consider numerical approximations for the two-component PFC models for
binary colloidal crystals. In addition to the Cahn–Hilliard type two-component PFC model …

Atomic scale formation mechanism of the Amorphous-Nanocrystalline biphase structure in TiSiN Coating: Phase field crystal simulation and experimental …

Z Liu, H Zapolsky, S Tang, R Patte, H Mao, Y Du… - Applied Surface …, 2024 - Elsevier
TiSiN nanocomposite coatings have exceptional strength, toughness, and corrosion
resistance due to their unique biphase amorphous/nanocrystalline structure with tiny TiN …

Dynamic scaling of out-of-plane fluctuations in freestanding graphene

E Granato, M Greb, KR Elder, SC Ying, T Ala-Nissila - Physical Review B, 2022 - APS
We study the dynamical behavior of the mean-square displacement of height fluctuations of
freestanding graphene using a phase-field-crystal model introduced recently. We find that …

Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field-crystal model

MP Holl, AJ Archer, U Thiele - Journal of Physics: Condensed …, 2020 - iopscience.iop.org
We show that one can employ well-established numerical continuation methods to efficiently
calculate the phase diagram for thermodynamic systems described by a suitable free energy …

Modeling buckling and topological defects in stacked two-dimensional layers of graphene and hexagonal boron nitride

KR Elder, CV Achim, V Heinonen, E Granato… - Physical Review …, 2021 - APS
In this paper, a two-dimensional phase field crystal model of graphene and hexagonal boron
nitride (hBN) is extended to include out-of-plane deformations in stacked multilayer systems …

Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation

ZL Wang, Z Liu, W Duan, ZF Huang - Physical Review E, 2022 - APS
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 …

Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials

B Waters, ZF Huang - Acta Materialia, 2022 - Elsevier
The dynamical mechanisms underlying the grain evolution and growth are of fundamental
importance in controlling the structural properties of large-scale polycrystalline materials, but …