Examination of the Effect of Vacancy Detachment Rates on Kinetic Monte Carlo Simulations of bcc Metals

MRS Advances ◽  
2016 ◽  
Vol 1 (35) ◽  
pp. 2489-2494 ◽  
Author(s):  
Richard T Hoffman ◽  
Alexander P Moore ◽  
Chaitanya S Deo
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Void Formation ◽  
Binding Energies ◽  
Size Dependent ◽  
Bcc Metals ◽  
Bcc Lattice ◽  
Long Time ◽  
Kinetic Monte Carlo Simulations ◽  
Dynamics Simulations

ABSTRACTA Kinetic Monte Carlo simulation, using a modified version of the SPPARKS code, of simple defects and complex vacancy clusters was run on a bcc lattice. In this simulation the complexity of void formation was varied by introducing a detachment rate for individual vacancies leaving the void and either treating this value as constant for all size voids or having this value be dependent on the size of the void. Molecular Dynamics simulations were used to determine the binding energies of vacancies for voids of varying size. The simulation was then run over long time periods to determine the number of defects in the simulation under irradiation conditions. It was found that the additional complexity of size dependent void detachment rates had little effect on the defect concentrations and thus a constant barrier should be sufficient for simulations of voids in bcc metals.

Computer Simulation of Microstructure Evolution of Fe-Cu Alloy during Thermal Ageing

2006 ◽  
Vol 306-308 ◽  
pp. 917-922
Author(s):  
Akiyuki Takahashi ◽  
Naoki Soneda ◽  
Masanori Kikuchi
Keyword(s):  
Computer Simulation ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Numerical Models ◽  
Kinetic Monte Carlo ◽  
Thermal Ageing ◽  
Vacancy Clusters ◽  
Cu Alloy ◽  
Long Time ◽  
Kinetic Monte Carlo Simulations

This paper describes a computer simulation of thermal ageing process in Fe-Cu alloy. In order to perform accurate numerical simulation, firstly, we make numerical models of the diffusion and dissociation of Cu and Cu-vacancy clusters. This modeling was performed with kinetic lattice Monte Carlo method, which allows us to perform long-time simulation of vacancy diffusion in Fe-Cu dilute alloy. The model is input to the kinetic Monte Carlo method, and then, we performed the kinetic Monte Carlo simulation of the thermal ageing in the Fe-Cu alloy. The results of the KMC simulations tell us that the our new models describes well the rate and kinetics of the diffusion and dissociation of Cu and Cu-vacancy clusters, and works well in the kinetic Monte Carlo simulations. Finally, we discussed the further application of these numerical models.

Kinetic Monte Carlo Simulation of Impurity Effects on Nucleation and Growth of SiC Clusters on Si(100)

2013 ◽  
Vol 740-742 ◽  
pp. 393-396
Author(s):  
Maxim N. Lubov ◽  
Jörg Pezoldt ◽  
Yuri V. Trushin
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Size ◽  
Kinetic Monte Carlo ◽  
Nucleation And Growth ◽  
Nucleation Density ◽  
Nucleation Process ◽  
Impurity Effects ◽  
Kinetic Monte Carlo Simulations ◽  
The Mean

The influence of attractive and repulsive impurities on the nucleation process of the SiC clusters on Si(100) surface was investigated. Kinetic Monte Carlo simulations of the SiC clusters growth show that that increase of the impurity concentration (both attractive and repulsive) leads to decrease of the mean cluster size and rise of the nucleation density of the clusters.

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