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Title: Bias potentials for hyperdynamics simulations

Abstract

The authors describe their studies of two methods for generating bias potentials for use in hyperdynamics simulations. In the first method, first reported by Steiner, et al, the bias potential is the additional energy needed to keep the total potential energy above a fixed level. This potential exerts a negligible computational load and is very easy to code. The second technique involves computing the iterative Hessian-based bias potential as usual, but including in those calculations only the atoms in a small active region that surrounds the area in which a state transition is expected to occur. This subspace hyperdynamics method is less costly than full HD. The extra computational effort required for HD scales at the size of the active region(s), instead of with the size of the entire simulation domain. The authors have carried out extensive tests of both methods on two problems, the diffusion of adatoms on silver surfaces and the migration of vacancies in bulk silver. Using the first method, to obtain large boosts the bias potential must e so high that many transitions are prevented from occurring. Their results for subspace hyperdynamics are promising; the authors obtain the same results as with full hyperdynamics, but withmore » considerably less computational effort.« less

Authors:
;
Publication Date:
Research Org.:
Oregon State Univ., Corvallis, OR (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20015019
Resource Type:
Conference
Resource Relation:
Conference: Multiscale Modeling of Materials, Boston, MA (US), 11/30/1998--12/03/1998; Other Information: Single article reprints are available through University Microfilms Inc., 300 North Zeeb Rd., Ann Arbor, Michigan 48106 (US); PBD: 1999; Related Information: In: Multiscale modeling of materials. Materials Research Society symposium proceedings: Volume 538, by Bulatov, V.V.; Diaz de la Rubia, T.; Phillips, R.; Kaxiras, E.; Ghoniem, N. [eds.], 607 pages.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; POINT DEFECTS; ATOM TRANSPORT; SILVER; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS METHOD; POTENTIAL ENERGY; THEORETICAL DATA

Citation Formats

Rudd, W G, and Voter, A F. Bias potentials for hyperdynamics simulations. United States: N. p., 1999. Web.
Rudd, W G, & Voter, A F. Bias potentials for hyperdynamics simulations. United States.
Rudd, W G, and Voter, A F. 1999. "Bias potentials for hyperdynamics simulations". United States.
@article{osti_20015019,
title = {Bias potentials for hyperdynamics simulations},
author = {Rudd, W G and Voter, A F},
abstractNote = {The authors describe their studies of two methods for generating bias potentials for use in hyperdynamics simulations. In the first method, first reported by Steiner, et al, the bias potential is the additional energy needed to keep the total potential energy above a fixed level. This potential exerts a negligible computational load and is very easy to code. The second technique involves computing the iterative Hessian-based bias potential as usual, but including in those calculations only the atoms in a small active region that surrounds the area in which a state transition is expected to occur. This subspace hyperdynamics method is less costly than full HD. The extra computational effort required for HD scales at the size of the active region(s), instead of with the size of the entire simulation domain. The authors have carried out extensive tests of both methods on two problems, the diffusion of adatoms on silver surfaces and the migration of vacancies in bulk silver. Using the first method, to obtain large boosts the bias potential must e so high that many transitions are prevented from occurring. Their results for subspace hyperdynamics are promising; the authors obtain the same results as with full hyperdynamics, but with considerably less computational effort.},
doi = {},
url = {https://www.osti.gov/biblio/20015019}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1999},
month = {7}
}

Conference:
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