Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Abstract

One of the major difficulties in employing phase-field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this work, we address the problem of tuning the defect core and interface energies in the APFC formulation. We show that the addition of a single term to the free-energy functional can be used to increase the solid-liquid interface and defect energies in a well-controlled fashion, without any major change to other features. The influence of the newly added term is explored in two-dimensional triangular and honeycomb structures as well as bcc and fcc lattices in three dimensions. In addition, a finite-element method (FEM) is developed for the model that incorporates a mesh refinement scheme. The combination of the FEM and mesh refinement to simulate amplitude expansion with a new energy term provides a method of controlling microscopic features such as defect and interface energies while simultaneously delivering a coarse-grained examination of the system.

Details

OriginalspracheEnglisch
Aufsatznummer023301
Seitenumfang13
FachzeitschriftPhysical Review E
Jahrgang96
Ausgabenummer2
PublikationsstatusVeröffentlicht - 1 Aug. 2017
Peer-Review-StatusJa

Externe IDs

Scopus 85028753373
ORCID /0000-0002-4217-0951/work/142237381

Schlagworte

Schlagwörter

  • crystal defects, crystal structure, phase-field modeling