Related papers: Simulating complex crystal structures using the ph…
A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and…
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 active Phase-Field-Crystal (aPFC) model combines elements of the Toner-Tu theory for self-propelled particles and the classical Phase-Field-Crystal (PFC) model that describes the transition between liquid to crystalline phases. In the…
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…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
The world of two-dimensional crystals is of great significance for the design and study of structural and functional materials with novel properties. The world of two-dimensional crystals is of great significance for the design and study of…
We discuss the calculation of crystal field splittings using Wannier functions and show how the ligand field contributions can be separated from the bare Coulomb contribution to the crystal field by constructing sets of Wannier functions…
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…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the…
We use theory and first-principles calculations to explore mechanisms for control of the translational and point group symmetries of crystals in ultrafast optical experiments. We focus in particular on mechanisms that exploit anharmonic…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
A continuum field theory approach is presented for modeling elastic and plastic deformation, free surfaces and multiple crystal orientations in non-equilibrium processing phenomena. Many basic properties of the model are calculated…
We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…