Noble Gas Bubbles in Bcc Metals: Ab Initio-Based Theory and Kinetic Monte Carlo Modeling

2021 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

Noble gas bubbles in bcc metals: Ab initio-based theory and kinetic Monte Carlo modeling

2021 ◽  
pp. 116961
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Larry K. Aagesen ◽  
Andrea M. Jokisaari ◽  
Cheng Sun ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Noble Gas ◽  
Gas Bubbles ◽  
Monte Carlo Modeling ◽  
Bcc Metals

Kinetic Monte Carlo modeling of dislocation motion in BCC metals

2001 ◽  
Vol 309-310 ◽  
pp. 270-273 ◽  
Author(s):  
Wei Cai ◽  
Vasily V Bulatov ◽  
Sidney Yip ◽  
Ali S Argon
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Dislocation Motion ◽  
Monte Carlo Modeling ◽  
Bcc Metals

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.

scholarly journals A kinetic study on the para-fluoro-thiol reaction in view of its use in materials design

2019 ◽  
Vol 10 (22) ◽  
pp. 2781-2791 ◽  
Author(s):  
Federica Cavalli ◽  
Lies De Keer ◽  
Birgit Huber ◽  
Paul H. M. Van Steenberge ◽  
Dagmar R. D'hooge ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Study ◽  
Experimental Analysis ◽  
Kinetic Monte Carlo ◽  
Materials Design ◽  
Monte Carlo Modeling ◽  
The Difference ◽  
Thiol Reaction

A detailed kinetic study on the para-fluoro-thiol reaction (PFTR) using experimental analysis and kinetic Monte Carlo modeling is introduced, covering the difference in reactivity of a selected variety of structurally different thiols, uniquely including polymeric thiols.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

Sign in / Sign up

Export Citation Format

Share Document