New Classical Potential For Accurate Simulation of Atomic Processes in Si

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New Classical Potential For Accurate Simulation of Atomic Processes in Si

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Title: New Classical Potential For Accurate Simulation of Atomic Processes in Si
Author: Kaxiras, Efthimios; Pandey, K. C.

Note: Order does not necessarily reflect citation order of authors.

Citation: Kaxiras, Efthimios,and K. C. Pandey. New classical potential for accurate simulation of atomic processes in Si. Physical Review B 38, no. 17: 12736-12739.
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Abstract: In a critical evaluation, we show that existing classical potentials are not suitable for calculating the energy of realistic atomic processes in Si. We present a new potential which is especially suited to simulate processes in the diamond lattice rather than in high-energy bulk structures of Si. Our potential is based on a very large quantum-mechanical data base. It consists of two- and three-body terms with short-range separable forms, and reproduces accurately the energy surface for atomic exchange in Si. Thus, it is ideally suited for molecular dynamics simulations of atomic processes in Si.
Published Version: http://dx.doi.org/10.1103/PhysRevB.38.12736
Terms of Use: This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:2958647

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  • FAS Scholarly Articles [6463]
    Peer reviewed scholarly articles from the Faculty of Arts and Sciences of Harvard University
 
 

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