Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe–CuNiMnSi alloys

2007 ◽  
Vol 255 (1) ◽  
pp. 78-84 ◽  
Author(s):  
E. Vincent ◽  
C.S. Becquart ◽  
C. Domain
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Microstructural Evolution ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Data Simulation ◽  
Model Based

An Experimental Validation of a 3D Kinetic, Monte Carlo Model for Microstructural Evolution during Sintering

2006 ◽  
Vol 45 ◽  
pp. 522-529 ◽  
Author(s):  
Veena Tikare ◽  
Michael V. Braginsky ◽  
Didier Bouvard ◽  
Alexander Vagnon
Keyword(s):  
Monte Carlo ◽  
Microstructural Evolution ◽  
Copper Powder ◽  
Experimental Validation ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Statistical Mechanical Model ◽  
Powder Particles ◽  
Statistical Mechanical ◽  
Curvature Driven

An experimental validation of a 3D kinetic, Monte Carlo model for simulation of microstructural evolution during solid state sintering will be presented. The model – a statistical mechanical model, which can simulate curvature-driven grain growth, pore migration, and vacancy formation, diffusion and annihilation – is validated by comparing microstructural evolution obtained experimentally for a copper powder compact. The 3D microstructural evolution of copper powder particles sintering was imaged in-situ by microtomography. The images show particles with internal porosity percolating through the particles. Microstructural features – e.g., neck formation and growth – from the experimental images as well as the overall densification rates are compared to the simulations.

Multiscale Modeling of Helium-Vacancy Cluster Nucleation under Irradiation: A Kinetic Monte-Carlo Approach

2009 ◽  
Vol 1215 ◽  
Author(s):  
Tomoaki Suzudo ◽  
Masatake Yamaguchi ◽  
Hideo Kaburaki ◽  
Ken-ichi Ebihara
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Point Defects ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Vacancy Cluster ◽  
Austenitic Steels ◽  
Vacancy Clusters ◽  
Dissociation Energies ◽  
Object Kinetic Monte Carlo

AbstractWe applied ab initio calculation and an object kinetic Monte Carlo modeling to the study of He-vacancy cluster nucleation under irradiation in bcc and fcc Fe, which are surrogate materials for ferritic/martensitic and austenitic steels, respectively. The ab initio calculations provided parameters for the object kinetic Monte Carlo model, such as the migration energies of point defects and the dissociation energies of He and vacancy to He-vacancy clusters. We specially focused on the simulation of high He/dpa irradiation such as He-implantation into the materials and tracked the nucleation of clusters and the fate of point defects such as SIAs, vacancies, and He atoms. We found no major difference of He-vacancy cluster nucleation between bcc and fcc Fe when we ignore the intracascade clustering even if the migration energies of point defects are significantly different between the two crystals.

Simulation of Microstructural Evolution During Thermomechanical Cycling in Pb-Sn Solders

2002 ◽  
Vol 731 ◽  
Author(s):  
Michael Woodmansee ◽  
Veena Tikare
Keyword(s):  
Monte Carlo ◽  
Microstructural Evolution ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Shear Bands ◽  
Two Phase ◽  
Materials Properties ◽  
Thermomechanical Cycling ◽  
Mechanics Model ◽  
Over Time

AbstractPb-Sn solders are known to coarsen and deform heterogeneously under shear thermomechanical cycling. Solder joint failure often occurs within these coarsened shear bands. The connection between microstructure and materials properties is well documented, which leads to the conclusion that an improved understanding of the interaction between stress and microstructural evolution will better enable the prediction of materials properties over time. In this paper, we simulate microstructural evolution of Pb-Sn solders using a novel two-phase version the Potts model, a kinetic Monte Carlo model that is coupled to a finite element mechanics model. Using this model, possible mechanisms for heterogeneous coarsening are explored.

Ab initio derived kinetic Monte Carlo model ofH2sdesorption from Si(100)-2×1

1997 ◽  
Vol 55 (7) ◽  
pp. 4649-4658 ◽  
Author(s):  
Michelle R. Radeke ◽  
Emily A. Carter
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model
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