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mobility of large clusters on a semiconductor surface:Kinetic Monte Carlo simulation results

Chinese Physics B 2016年第1期25卷 580-584页

作者： M Esen A T Ttizemen M Ozdemir Vocational School of Adana Cukurova UniversityAdana O1160Turkey Department of Science and Mathematics Education Faculty of EducationCumhuriyet UniversitySivas 58140Turkey Department of Physics Cukurova UniversityAdana 01330Turkey

The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150-6000 atoms per cluster on average. A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A（T）Na where N is the average number of particles in the cluster, A（T） is a temperature-dependent constant and a is a parameter with a value of about -0.64 〈 a 〈 -0.75. The value of a is found to be independent of cluster sizes and temperature values （170-220 K） considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of -0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.

关键词： diffusion constant cluster mobility Monte Carlo method

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Precipitation kinetics in binary Fe-Cu and ternary Fe-Cu-Ni alloys via kMC method

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Progress in Natural Science:Materials International 2017年第4期27卷 460-466页

作者： Yi Wang Jian Yin Xiangbing Liu Rongshan Wang Huaiyu Hou Jingtao Wang School of Materials Science and Engineering Nanjing University of Science and Technology Centre of Plant Life Management Suzhou Nuclear Power Research Institute

The precipitation kinetics of coherent Cu rich precipitates(CRPs) in binary Fe-Cu and ternary Fe-Cu-Ni alloys during thermal aging was modelled by the kinetic Monte Carlo method(kMC). A good agreement of the precipitation kinetics of Fe-Cu was found between the simulation and experimental results, as observed by means of advancement factor and cluster number density. This agreement was obtained owing to the correct description of the fast cluster mobility. The simulation results indicate that the effects of Ni are two-fold: Ni promotes the nucleation of Cu clusters; while the precipitation kinetics appears to be delayed by Ni addition during the coarsening stage. The apparent delayed precipitation kinetics is revealed to be related with the cluster mobility, which are reduced by Ni addition. The reduction effect of the cluster mobility weakens when the CRPs sizes increase. The results provide a view angle on the effects of solute elements upon Cu precipitation kinetics through the consideration of the non-conventional cluster growth mechanism, and kMC is verified to be a powerful approach on that.

关键词： Cu rich precipitates Precipitation kinetics Kinetic Monte Carlo cluster mobility cluster growth mechanism

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