TITLE

Multiscale modeling for ferroelectric materials: a transition from the atomic level to phase-field modeling

AUTHOR(S)
V�lker, B.; Marton, P.; Els�sser, C.; Kamlah, M.
PUB. DATE
August 2011
SOURCE
Continuum Mechanics & Thermodynamics;Aug2011, Vol. 23 Issue 5, p435
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
To link the atomic level and the mesoscale within a knowledge-based multiscale modeling approach for ferroelectric materials, a method is suggested to transfer results from first-principles calculations into a phase-field model. DFT calculations and atomistic simulations are applied and provide a set of intrinsic and extrinsic material properties for PbTiO and tetragonal Pb(ZrTi)O. The Helmholtz free energy of the phase-field model that contains all crystallographic and domain wall information is discussed in detail, and a sensitivity analysis is performed to identify the coefficients of the energy function. Then, a method is developed to adjust the coefficients of the Helmholtz free energy solely based on results from first-principles calculations. Full sets of adjusted energy coefficients for PbTiO and Pb(ZrTi)O are presented and discussed, as well the limits of the suggested adjustment method.
ACCESSION #
64481049

 

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