Ab initio derived kinetic Monte Carlo model ofH2sdesorption from Si(100)-2×1

1997 ◽  
Vol 55 (7) ◽  
pp. 4649-4658 ◽  
Author(s):  
Michelle R. Radeke ◽  
Emily A. Carter
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model

Multiscale Modeling of Helium-Vacancy Cluster Nucleation under Irradiation: A Kinetic Monte-Carlo Approach

2009 ◽  
Vol 1215 ◽  
Author(s):  
Tomoaki Suzudo ◽  
Masatake Yamaguchi ◽  
Hideo Kaburaki ◽  
Ken-ichi Ebihara
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Point Defects ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Vacancy Cluster ◽  
Austenitic Steels ◽  
Vacancy Clusters ◽  
Dissociation Energies ◽  
Object Kinetic Monte Carlo

AbstractWe applied ab initio calculation and an object kinetic Monte Carlo modeling to the study of He-vacancy cluster nucleation under irradiation in bcc and fcc Fe, which are surrogate materials for ferritic/martensitic and austenitic steels, respectively. The ab initio calculations provided parameters for the object kinetic Monte Carlo model, such as the migration energies of point defects and the dissociation energies of He and vacancy to He-vacancy clusters. We specially focused on the simulation of high He/dpa irradiation such as He-implantation into the materials and tracked the nucleation of clusters and the fate of point defects such as SIAs, vacancies, and He atoms. We found no major difference of He-vacancy cluster nucleation between bcc and fcc Fe when we ignore the intracascade clustering even if the migration energies of point defects are significantly different between the two crystals.

Kinetic Monte Carlo model for the COVID-19 epidemic: Impact of mobility restriction on a COVID-19 outbreak

2020 ◽  
Vol 102 (3) ◽  
Author(s):  
Leonardo Evaristo de Sousa ◽  
Pedro Henrique de Oliveira Neto ◽  
Demetrio Antônio da Silva Filho
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model

scholarly journals A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth

2019 ◽  
Vol 209 ◽  
pp. 133-143 ◽  
Author(s):  
Gustavo Leon ◽  
Nick Eaves ◽  
Jethro Akroyd ◽  
Sebastian Mosbach ◽  
Markus Kraft
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model

An all-atom kinetic Monte Carlo model for chemical vapor deposition growth of graphene on Cu(1 1 1) substrate

2020 ◽  
Vol 32 (15) ◽  
pp. 155401 ◽  
Author(s):  
Shuai Chen ◽  
Junfeng Gao ◽  
Bharathi M Srinivasan ◽  
Gang Zhang ◽  
Viacheslav Sorkin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Chemical Vapor ◽  
Chemical Vapor Deposition Growth
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