scholarly journals Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)

ACS Catalysis ◽  
2017 ◽  
Vol 7 (6) ◽  
pp. 3869-3882 ◽  
Author(s):  
Hee-Joon Chun ◽  
Vesa Apaja ◽  
Andre Clayborne ◽  
Karoliina Honkala ◽  
Jeffrey Greeley
Keyword(s):  
Monte Carlo ◽  
Electrochemical Reduction ◽  
Nitrogen Cycle ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Analysis

Monte Carlo Analysis of the Evolution from Point to Extended Interstitial Type Defects in Crystalline Silicon

2000 ◽  
Vol 610 ◽  
Author(s):  
Antonino La Magna ◽  
Salvatore Coffa ◽  
Sebania Libertino
Keyword(s):  
Monte Carlo ◽  
Crystalline Silicon ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Monte Carlo Analysis ◽  
Energetic Cost ◽  
Original Structure ◽  
Static Properties ◽  
Molecular Dynamics Calculations ◽  
Large Clusters

AbstractWe present a Lattice Kinetic Monte Carlo study of the atomic evolution leading to {311} defects formation upon annealing of a damaged Si-crystal. Self-interstitial (I) agglomeration is modeled by using local interaction and considering the energetic cost to under/over coordinate the Si atoms belonging to an I-complex. The static properties of the I aggregates as derived by molecular dynamics calculations, in the two extreme regimes of very small and very large clusters, have been mapped in the model. The typical evolution of an excess of Si ions is characterized by three distinct stages: (1) the formation of clusters consisting of few interstitials in a over-coordination state, (2) their redistribution in larger agglomerates containing a few of these small I clusters all preserving their original structure, (3) a transition leading to Is rearrangement along the ≪110> chains, which are the structural units of {311} defects. The duration of the preliminary stages critically depends on temperature and density of the added atoms.

178 kinetic Monte Carlo Analysis on Screw Dislocation Dynamics in Fe alloy

2015 ◽  
Vol 2015.28 (0) ◽  
pp. _178-1_-_178-2_
Author(s):  
Masato WAKEDA ◽  
Masaki TANAKA ◽  
Shuhei SHINZATO ◽  
Shigenobu OGATA
Keyword(s):  
Monte Carlo ◽  
Screw Dislocation ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Analysis ◽  
Dislocation Dynamics

Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization

2017 ◽  
Vol 8 (46) ◽  
pp. 7143-7150 ◽  
Author(s):  
Gilles B. Desmet ◽  
Yoshi W. Marien ◽  
Paul H. M. Van Steenberge ◽  
Dagmar R. D'hooge ◽  
Marie-Françoise Reyniers ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Vinyl Acetate ◽  
Kinetic Monte Carlo ◽  
Pulsed Laser ◽  
Monte Carlo Analysis ◽  
Rate Coefficients ◽  
Monte Carlo Modeling ◽  
Kinetics Of ◽  
Pulsed Laser Polymerization

The radical propagation kinetics of vinyl acetate in pulsed laser polymerization (PLP) is studied by combining ab initio calculated rate coefficients with kinetic Monte Carlo modeling of PLP spectra.

A kinetic Monte Carlo analysis for the production of singularly tethered carbon nanotubes

2010 ◽  
Vol 21 (49) ◽  
pp. 495703 ◽  
Author(s):  
Andrew J Hilmer ◽  
Nitish Nair ◽  
Michael S Strano
Keyword(s):  
Carbon Nanotubes ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Analysis

Kinetic Monte Carlo analysis of data retention in Al:HfO2-based resistive random access memories

2020 ◽  
Vol 35 (11) ◽  
pp. 115012
Author(s):  
S Aldana ◽  
E Pérez ◽  
F Jiménez-Molinos ◽  
C Wenger ◽  
J B Roldán
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Random Access ◽  
Monte Carlo Analysis ◽  
Data Retention
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