Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten
Irradiation damage is known to alter a material's microstructure due to the accumulation of
high densities of defect clusters. Such irradiated microstructures change the mechanical …
high densities of defect clusters. Such irradiated microstructures change the mechanical …
The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals
SL Dudarev, JL Boutard, R Lässer, MJ Caturla… - Journal of Nuclear …, 2009 - Elsevier
The EU fusion materials modelling programme was initiated in 2002 with the objective of
developing a comprehensive set of computer modelling techniques and approaches, aimed …
developing a comprehensive set of computer modelling techniques and approaches, aimed …
Langevin model for real-time Brownian dynamics of interacting nanodefects in irradiated metals
In situ real-time electron microscope observations of metals irradiated with ultrahigh-energy
electrons or energetic ions show that the dynamics of microstructural evolution in these …
electrons or energetic ions show that the dynamics of microstructural evolution in these …
[HTML][HTML] Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors
NJ van der Kaap, LJA Koster - Journal of Computational Physics, 2016 - Elsevier
A parallel, lattice based Kinetic Monte Carlo simulation is developed that runs on a GPGPU
board and includes Coulomb like particle–particle interactions. The performance of this …
board and includes Coulomb like particle–particle interactions. The performance of this …
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
F Shimojo, S Hattori, RK Kalia, M Kunaseth… - The Journal of …, 2014 - pubs.aip.org
We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called
divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) …
divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) …
Nanovoid nucleation by vacancy aggregation and vacancy-cluster coarsening in high-purity metallic single crystals
A numerical model to estimate critical times required for nanovoid nucleation in high-purity
aluminum single crystals subjected to shock loading is presented. We regard a nanovoid to …
aluminum single crystals subjected to shock loading is presented. We regard a nanovoid to …
Off-lattice kinetic Monte Carlo methods
Exact modeling of the dynamics of chemical and material systems over experimentally
relevant time scales still eludes us even with modern computational resources. Fortunately …
relevant time scales still eludes us even with modern computational resources. Fortunately …
Identification of dominant damage accumulation processes at grain boundaries during irradiation in nanocrystalline α-Fe: A statistical study
Radiation defect accumulation in metals with high interface to volume ratios, such as
nanocrystalline metals, is strongly dependent on the ability of these interfaces to act as …
nanocrystalline metals, is strongly dependent on the ability of these interfaces to act as …
Coupling the time-warp algorithm with the graph-theoretical kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts
S Ravipati, GD Savva, IA Christidi, R Guichard… - Computer Physics …, 2022 - Elsevier
Despite the successful and ever widening adoption of kinetic Monte Carlo (KMC)
simulations in the area of surface science and heterogeneous catalysis, the accessible …
simulations in the area of surface science and heterogeneous catalysis, the accessible …
Elastic interactions between nano-scale defects in irradiated materials
SL Dudarev, AP Sutton - Acta Materialia, 2017 - Elsevier
Closed form expressions are derived for the energy of elastic interaction between
dislocation loops, and between dislocation loops and vacancy clusters, to enable …
dislocation loops, and between dislocation loops and vacancy clusters, to enable …