Coupling of MC and MD technqiues for the calculation of vacancy cluster binding energies

Dmitri Koulikov; Lorenzo Malerba; M Hou

doi:10.1016/j.nimb.2004.10.052

Coupling of MC and MD technqiues for the calculation of vacancy cluster binding energies

Dmitri Koulikov, Lorenzo Malerba, M Hou

Research output › peer-review

Abstract

A combination of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) techniques has been used to systematically sample configurations of vacancy clusters (VC) in zirconium and calculate the corresponding binding energies as a function of cluster size. The application of this procedure allowed the interpolation of expressions for the binding energies, which are of immediate use in kinetic Monte Carlo (KMC) or rate theory (RT) models. The results of the application of the procedure are presented, analysed and discussed.

Original language	English
Pages (from-to)	245-249
Journal	Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms
Volume	228
DOIs	https://doi.org/10.1016/j.nimb.2004.10.052
State	Published - 2005

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Cite this

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title = "Coupling of MC and MD technqiues for the calculation of vacancy cluster binding energies",

abstract = "A combination of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) techniques has been used to systematically sample configurations of vacancy clusters (VC) in zirconium and calculate the corresponding binding energies as a function of cluster size. The application of this procedure allowed the interpolation of expressions for the binding energies, which are of immediate use in kinetic Monte Carlo (KMC) or rate theory (RT) models. The results of the application of the procedure are presented, analysed and discussed.",

keywords = "computer simulation, vacancy clusters, zirconium",

author = "Dmitri Koulikov and Lorenzo Malerba and M Hou",

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AU - Malerba, Lorenzo

AU - Hou, M

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N2 - A combination of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) techniques has been used to systematically sample configurations of vacancy clusters (VC) in zirconium and calculate the corresponding binding energies as a function of cluster size. The application of this procedure allowed the interpolation of expressions for the binding energies, which are of immediate use in kinetic Monte Carlo (KMC) or rate theory (RT) models. The results of the application of the procedure are presented, analysed and discussed.

AB - A combination of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) techniques has been used to systematically sample configurations of vacancy clusters (VC) in zirconium and calculate the corresponding binding energies as a function of cluster size. The application of this procedure allowed the interpolation of expressions for the binding energies, which are of immediate use in kinetic Monte Carlo (KMC) or rate theory (RT) models. The results of the application of the procedure are presented, analysed and discussed.

KW - computer simulation

KW - vacancy clusters

KW - zirconium

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_27145

UR - http://knowledgecentre.sckcen.be/so2/bibref/2320

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DO - 10.1016/j.nimb.2004.10.052

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SP - 245

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JO - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

ER -