Kinetic lattice Monte Carlo model for oxygen vacancy diffusion in praseodymium doped ceria: Applications to materials design

2011 ◽  
Vol 184 (4) ◽  
pp. 811-817 ◽  
Author(s):  
Pratik P. Dholabhai ◽  
Shahriar Anwar ◽  
James B. Adams ◽  
Peter Crozier ◽  
Renu Sharma
Keyword(s):  
Monte Carlo ◽  
Oxygen Vacancy ◽  
Monte Carlo Model ◽  
Materials Design ◽  
Vacancy Diffusion ◽  
Doped Ceria ◽  
Lattice Monte Carlo ◽  
Kinetic Lattice Monte Carlo ◽  
Oxygen Vacancy Diffusion ◽  
Kinetic Lattice

Self-Consistent Kinetic Lattice Monte Carlo

1998 ◽  
Vol 538 ◽  
Author(s):  
Andrew Horsfield ◽  
Scott Dunham ◽  
Hideaki Fujitani
Keyword(s):  
Monte Carlo ◽  
Tight Binding ◽  
Vacancy Diffusion ◽  
Defect Diffusion ◽  
Lattice Monte Carlo ◽  
Barrier Heights ◽  
Self Consistent ◽  
Kinetic Lattice Monte Carlo ◽  
Practical Scheme ◽  
Kinetic Lattice

AbstractWe present a brief description of a formalism for modeling point defect diffusion in crystalline systems using a Monte Carlo technique. The main approximations required to construct a practical scheme are briefly discussed, with special emphasis on the proper treatment of charged dopants and defects. This is followed by tight binding calculations of the diffusion barrier heights for charged vacancies. Finally, an application of the kinetic lattice Monte Carlo method to vacancy diffusion is presented.

Kinetic Lattice Monte Carlo Simulations of Vacancy Diffusion in Silicon Below the Melting Point

2010 ◽  
Vol 7 (3) ◽  
pp. 604-611 ◽  
Author(s):  
Jeong-Won Kang ◽  
Oh Kuen Kwon ◽  
Sangkil Lee ◽  
Sang Hun Lee ◽  
Do Hyun Kim ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Melting Point ◽  
Monte Carlo Simulations ◽  
Vacancy Diffusion ◽  
Lattice Monte Carlo ◽  
Kinetic Lattice Monte Carlo ◽  
Kinetic Lattice
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