Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session P01: Materials at Extreme Conditions: Theory and Simulations
2:30 PM–5:30 PM,
Wednesday, March 7, 2018
LACC
Room: 150A
Sponsoring
Units:
GSCCM DMP DCOMP
Chair: Nir Goldman, Lawrence Livermore National Laboratory
Abstract ID: BAPS.2018.MAR.P01.4
Abstract: P01.00004 : Computationally tractable approaches to ultra-high temperature anharmonicity
3:06 PM–3:18 PM
Presenter:
Thomas Mellan
(Department of Materials, Thomas Young Centre, Imperial College)
Authors:
Thomas Mellan
(Department of Materials, Thomas Young Centre, Imperial College)
Andrew Duff
(Scientific Computing Department, Hartree Centre, STFC Daresbury Laboratory)
Blazej Grabowski
(Max-Planck-Institut für Eisenforschung GmbH)
Jörg Neugebauer
(Max-Planck-Institut für Eisenforschung GmbH)
Michael Finnis
(Department of Physics and Materials, Thomas Young Centre, Imperial College London)
In this work we present two first principles approximations to account for anharmonicity at high temperature: a local-uncoupled potential model, and a thermodynamic integration based methodology. The accuracy of anharmonic free energies and derivatives thereof are bench-marked for ZrC against predictions from the two-stage up-sampled thermodynamic integration of Langevin dynamics (TU-TILD) method.[2] The anharmonic approximations we present provide meaningful improvements in computational efficiency, and incur relatively small losses in accuracy. Efficiency gains are sufficiently large to compute anharmonic vacancy formation energies using moderate computational resources.
[1] B. Grabowski et al., Physical Review B, 79, 134106, 2009
[2] A.I. Duff et al., Physical Review B, 91, 214311, 2015
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.P01.4
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