Document Detail

Comparison of analytic and numerical bond-order potentials for W and Mo.
MedLine Citation:
PMID:  23719369     Owner:  NLM     Status:  Publisher    
Bond-order potentials (BOPs) are derived from the tight-binding approximation and provide a linearly-scaling computation of the energy and forces for a system of interacting atoms. While the numerical BOPs involve the numerical integration of the response (Green's) function, the expressions for the energy and interatomic forces are analytical within the formalism of the analytic BOPs. In this paper we present a detailed comparison of numerical and analytic BOPs. We use established parametrizations for the bcc refractory metals W and Mo and test structural energy differences; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. We find that the numerical and analytic BOPs generally are in very good agreement for the calculation of energies. Different from the numerical BOPs, the forces in the analytic BOPs correspond exactly to the negative gradients of the energy. This makes it possible to use the analytic BOPs in dynamical simulations and leads to improved predictions of defect energies and phonons as compared to the numerical BOPs.
M Cák; T Hammerschmidt; R Drautz
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-5-30
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  25     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2013 May 
Date Detail:
Created Date:  2013-5-30     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  265002     Citation Subset:  -    
Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, D-44801 Bochum, Germany.
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