A lattice Kinetic Monte Carlo(KMC)approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111)surface.The interatomic potential experienced by the diffusing atoms is cal...A lattice Kinetic Monte Carlo(KMC)approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111)surface.The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method.The diffusion coefficient is computed for various cluster sizes and system temperatures.The obtained results are in agreement with the ones obtained in previous experimental and theoretical works.A simple scaling argument is proposed for the size dependence of the diffusion coefficient’s prefactor.A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster’s center of mass.At low temperatures(below T=400K)the dominating mechanism responsible for the displacement of the cluster’s center of mass is the periphery(or edge)diffusion of the atoms.At high temperatures(above T=800K)the dissociation and recombination of the clusters becomes more and more important.展开更多
Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques.The hopping barrier governing surface diffusion of the atoms is estimated using pair interaction poten...Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques.The hopping barrier governing surface diffusion of the atoms is estimated using pair interaction potentials.Several degrees of freedoms enhancing the surface diffusion of atoms are also introduced.The main advantages of the presented technique are the reduced number of free parameters and the clear diffusion activated mechanism for the segregation of different types of atoms.The potential of this method is exemplified by reproducing(i)phase-boundary creation and dynamics related to vacancies and stacking faults;(ii)a special co-deposition and segregation process where the segregated atoms of the second component surround the islands formed by the first type of atoms.展开更多
基金Work supported by contract nr.PNII/ID/PCCE:312/2008.
文摘A lattice Kinetic Monte Carlo(KMC)approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111)surface.The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method.The diffusion coefficient is computed for various cluster sizes and system temperatures.The obtained results are in agreement with the ones obtained in previous experimental and theoretical works.A simple scaling argument is proposed for the size dependence of the diffusion coefficient’s prefactor.A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster’s center of mass.At low temperatures(below T=400K)the dominating mechanism responsible for the displacement of the cluster’s center of mass is the periphery(or edge)diffusion of the atoms.At high temperatures(above T=800K)the dissociation and recombination of the clusters becomes more and more important.
基金the Hungarian National Science Foundation under contract No.OTKA T048699INNOVATIAL 6th Framework Program Project IP 515844-21 and by Romanian CNCSIS 41/183 and CEEX/Nanobiospec grant.
文摘Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques.The hopping barrier governing surface diffusion of the atoms is estimated using pair interaction potentials.Several degrees of freedoms enhancing the surface diffusion of atoms are also introduced.The main advantages of the presented technique are the reduced number of free parameters and the clear diffusion activated mechanism for the segregation of different types of atoms.The potential of this method is exemplified by reproducing(i)phase-boundary creation and dynamics related to vacancies and stacking faults;(ii)a special co-deposition and segregation process where the segregated atoms of the second component surround the islands formed by the first type of atoms.
