TY - JOUR
T1 - Coupling of MC and MD technqiues for the calculation of vacancy cluster binding energies
AU - Koulikov, Dmitri
AU - Malerba, Lorenzo
AU - Hou, M
N1 - Score = 10
PY - 2005
Y1 - 2005
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
U2 - 10.1016/j.nimb.2004.10.052
DO - 10.1016/j.nimb.2004.10.052
M3 - Article
VL - 228
SP - 245
EP - 249
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
SN - 0168-583X
ER -