scholarly journals Nucleation kinetics of the β″ precipitate in dilute Mg–Y alloys: A kinetic Monte Carlo study

2022 ◽  
Vol 210 ◽  
pp. 114480
Author(s):  
Heting Liao ◽  
Hajime Kimizuka ◽  
Akio Ishii ◽  
Jun-Ping Du ◽  
Shigenobu Ogata
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Nucleation Kinetics ◽  
Kinetics Of

Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study

2016 ◽  
Vol 18 (41) ◽  
pp. 28515-28523 ◽  
Author(s):  
Antonius P. J. Jansen ◽  
Ravi Agrawal ◽  
Leonardo Spanu
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Surface Diffusion ◽  
Density Functional ◽  
Carbon Deposition ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Functional Theory ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

We have studied the thermodynamics and kinetics of carbon deposition on a cobalt surface. Our results clearly show that the competition between fast subsurface diffusion and slower surface diffusion controls the kinetics of carbon deposit formation.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

AIP Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 045306
Author(s):  
Georg Daniel Förster ◽  
Thomas D. Swinburne ◽  
Hua Jiang ◽  
Esko Kauppinen ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Grand Canonical

Kinetic Monte Carlo study of crystal growth from solution

2001 ◽  
Vol 138 (3) ◽  
pp. 250-263 ◽  
Author(s):  
Mirosława Rak ◽  
Marek Izdebski ◽  
Andrzej Brozi
Keyword(s):  
Monte Carlo ◽  
Crystal Growth ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Growth From Solution

Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations

2021 ◽  
Vol 29 ◽  
pp. 95-115
Author(s):  
Rafal Kozubski ◽  
Graeme E. Murch ◽  
Irina V. Belova
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Simulation Studies ◽  
Self Diffusion ◽  
Monte Carlo Techniques ◽  
Diffusion Controlled ◽  
Kinetic Monte Carlo Simulations ◽  
Kinetic Effects ◽  
Kinetics Of ◽  
And Diffusion

We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni3Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.

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