scholarly journals Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

2017 ◽  
Vol 58 (1) ◽  
pp. 26-32 ◽  
Author(s):  
Ken-ichi Ebihara ◽  
Tomoaki Suzudo ◽  
Masatake Yamaguchi
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Phosphorus Transport

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...

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

2009 ◽  
Vol 263 (1) ◽  
pp. 114-122 ◽  
Author(s):  
Qian-Lin Tang ◽  
Qi-Jun Hong ◽  
Zhi-Pan Liu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Co2 Fixation ◽  
Kinetic Monte Carlo

Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 65349-65354 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Yingzhe Yu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Activation Barriers ◽  
Surface Carbon ◽  
Ethylene Decomposition ◽  
Carbon Species ◽  
Species Formation

Based on the activation barriers and reaction energies from periodic density functional calculations, we conducted kinetic Monte Carlo (kMC) simulations of surface carbon species formation from ethylene decomposition on a Pd(100) surface.

Ab initio study of Ge Adsorption on H-terminated Si(001) Surfaces

2000 ◽  
Vol 648 ◽  
Author(s):  
Takahisa Ohno ◽  
Jun Nara ◽  
Takahide Ezaki
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
First Principles ◽  
Diffusion Processes ◽  
Kinetic Monte Carlo ◽  
Ab Initio Study ◽  
Kinetic Monte Carlo Simulations ◽  
Site Exchange ◽  
Adsorption Geometry ◽  
And Diffusion

AbstractThe Ge adsorption and diffusion processes on the monohydride terminated Si(001) surface are investigated by using first-principles total-energy calculations and kinetic Monte Carlo simulations. We find that the adsorbed Ge atoms tend to exchange sites with substrate Si dimer atoms. The site exchange plays an important role, which provides the most stable geometry and the easiest diffusion pathway. The Ge adatom migrates in the subsurface region instead of on the surface. The temporal variation in the adsorption geometry during diffusion is found. The Si atoms can become the surface diffusion species instead of the Ge atoms, as a result of the site exchange.

Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo

2016 ◽  
Vol 106 ◽  
pp. 304-312 ◽  
Author(s):  
S. Neumeier ◽  
H.U. Rehman ◽  
J. Neuner ◽  
C.H. Zenk ◽  
S. Michel ◽  
...  
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Diffusion Couples
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