scholarly journals Monte Carlo simulations of solid-state photoswitches

1995 ◽  
Author(s):  
P.W. Rambo ◽  
J. Denavit
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Monte Carlo Simulations

Kinetic Monte Carlo Simulations for Solid State Ionics: Case Studies with the MOCASSIN Program

2021 ◽  
Vol 29 ◽  
pp. 117-142
Author(s):  
Steffen Grieshammer ◽  
Sebastian Eisele
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Ionic Conductivity ◽  
Monte Carlo Simulations ◽  
Kinetic Monte Carlo ◽  
Model Systems ◽  
Solid State Ionics ◽  
Kinetic Monte Carlo Simulations ◽  
Defect Interactions ◽  
The Impact

Kinetic Monte Carlo simulations are a useful tool to predict and analyze the ionic conductivity in crystalline materials. We present here the basic functionalities and capabilities of our recently published Monte Carlo software for solid state ionics called MOCASSIN, exemplified by simulations of several model systems and real materials. We address the simulation of tracer correlation factors for various structures, the correlation in systems with complex migration mechanisms like interstitialcy or vehicle transport, and the impact of defect interactions on ionic conductivity. Simulations of real materials include a review of oxygen vacancy migration in doped ceria, oxygen interstitial migration in La-rich melilites, and proton conduction in acceptor doped fully hydrated barium zirconate. The results reveal the impact of defect interactions on the ionic conductivity and the importance of the defect distribution. Combinations of these effects can lead to unexpected transport behavior in solid state ionic materials, especially for multiple mobile species. Kinetic Monte Carlo simulations are therefore useful to interpret experimental data which shows unexpected behavior regarding the dependence on temperature and composition.

Implementation of correlated sampling method for Monte Carlo simulations of small-sized solid-state dosimetric response

2014 ◽  
Vol 30 ◽  
pp. e137-e138
Author(s):  
R. Wang ◽  
P. Pittet ◽  
G.-N. Lu ◽  
P. Guiral ◽  
A. Ahnesjö
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Monte Carlo Simulations ◽  
Sampling Method ◽  
Correlated Sampling

Three Dimensional Monte Carlo Simulations with Real Grain Orientations for the Role of Sub-Boundaries and Precipitates in Abnormal Grain Growth

2013 ◽  
Vol 753 ◽  
pp. 367-372
Author(s):  
Tae Wook Na ◽  
Chang Soo Park ◽  
Hyung Seok Shim ◽  
Byeong Joo Lee ◽  
Chan Hee Han ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Monte Carlo Simulations ◽  
Grain Growth ◽  
Three Dimensional ◽  
Abnormal Grain Growth ◽  
Grain Orientations ◽  
The Matrix ◽  
Simulation Results

Three-dimensional Monte Carlo simulations with real grain orientations are performed to study the role of precipitates and sub-boundaries in the abnormal grain growth. According to the simulation results, sub-boundaries in the abnormally growing grain and precipitates in the matrix grains are necessary for the abnormal grain growth. The simulation results can be best explained by the mechanism of sub-boundary enhanced solid state wetting. The simulated microstructure is very similar to that experimentally observed.

Extrapolation to infinite Trotter number in path-integral Monte Carlo simulations of solid-state systems

1995 ◽  
Vol 51 (18) ◽  
pp. 12369-12379 ◽  
Author(s):  
Alessandro Cuccoli ◽  
Alessandro Macchi ◽  
Gaia Pedrolli ◽  
Valerio Tognetti ◽  
Ruggero Vaia
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Monte Carlo Simulations ◽  
Path Integral ◽  
Path Integral Monte Carlo

Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

1996 ◽  
Vol 54 ◽  
pp. 478-479
Author(s):  
Matthew T. Johnson ◽  
Ian M. Anderson ◽  
Jim Bentley ◽  
C. Barry Carter
Keyword(s):  
Monte Carlo ◽  
Quantitative Analysis ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Spatial Resolution ◽  
Low Voltage ◽  
Magnesium Ferrite ◽  
X Ray ◽  
Interaction Volume ◽  
Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

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