Kinetic Monte Carlo Model for Gas Phase Diffusion in Nanoscopic Systems

2018 ◽  
Vol 122 (21) ◽  
pp. 11524-11531 ◽  
Author(s):  
Elisabeth M. Dietze ◽  
Philipp N. Plessow
Keyword(s):  
Monte Carlo ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Phase Diffusion

Computational Investigation of Selective MOVPE of AlxGa1-xAs in Presence of Hcl

2001 ◽  
Vol 701 ◽  
Author(s):  
Maria Nemirovskaya ◽  
Carlo Cavallotti ◽  
Klavs Jensen
Keyword(s):  
Fluid Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Operating Conditions ◽  
Morphology Evolution ◽  
Computational Investigation ◽  
Dynamics Simulations

ABSTRACTThe deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.

Computational Investigation of Selective Movpe of AlXGa1-XAs in Presence of Hcl

2001 ◽  
Vol 696 ◽  
Author(s):  
Maria Nemirovskaya ◽  
Carlo Cavallotti ◽  
Klavs Jensen
Keyword(s):  
Fluid Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Operating Conditions ◽  
Morphology Evolution ◽  
Computational Investigation ◽  
Dynamics Simulations

AbstractThe deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.

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

Electroplating of Through Silicon Vias: A Kinetic Monte Carlo Model

2019 ◽  
Author(s):  
Lai MingRui ◽  
Ramanarayan Hariharaputran ◽  
Khoong Hong Khoo ◽  
Jin Hongmei ◽  
Shunnian Wu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Through Silicon Vias ◽  
Silicon Vias

scholarly journals Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments

2019 ◽  
Vol 92 (10) ◽  
Author(s):  
Matthew J. Lloyd ◽  
Robert G. Abernethy ◽  
David E. J. Armstrong ◽  
Paul A. J. Bagot ◽  
Michael P. Moody ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Atom Probe Tomography ◽  
Ion Irradiation ◽  
Kinetic Monte Carlo ◽  
Cluster Formation ◽  
Monte Carlo Model ◽  
Atom Probe ◽  
Solubility Limit ◽  
Radiation Induced ◽  
Kinetic Monte Carlo Simulations

Abstract A viable fusion power station is reliant on the development of plasma facing materials that can withstand the combined effects of high temperature operation and high neutron doses. In this study we focus on W, the most promising candidate material. Re is the primary transmutation product and has been shown to induce embrittlement through cluster formation and precipitation below its predicted solubility limit in W. We investigate the mechanism behind this using a kinetic Monte Carlo model, implemented into Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) code and parameterised with a pairwise energy model for both interstitial and vacancy type defects. By introducing point defect sinks into our simulation cell, we observe the formation of Re rich clusters which have a concentration similar to that observed in ion irradiation experiments. We also compliment our computational work with atom probe tomography (APT) of ion implanted, model W-Re alloys. The segregation of Re to grain boundaries is observed in both our APT and KMC simulations. Graphical abstract

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