Name
Abstract | ||
|---|---|---|
We develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is based on the method introduced in Oppelstrup et al. [10] and is implemented in a robust and flexible framework. Unlike standard KMC algorithms such as the n-fold algorithm, FPKMC is most efficient at low densities where it replaces the many small hops needed for reactants to find each other with large first-passage hops sampled from exact time-dependent Green's functions, without sacrificing accuracy. We describe in detail the key components of the algorithm, including the event-loop and the sampling of first-passage probability distributions, and demonstrate the accuracy of the new method. We apply the FPKMC algorithm to the challenging problem of simulation of long-term irradiation of metals, relevant to the performance and aging of nuclear materials in current and future nuclear power plants. The problem of radiation damage spans many decades of time-scales, from picosecond spikes caused by primary cascades, to years of slow damage annealing and microstructure evolution. Our implementation of the FPKMC algorithm has been able to simulate the irradiation of a metal sample for durations that are orders of magnitude longer than any previous simulations using the standard Object KMC or more recent asynchronous algorithms. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1016/j.jcp.2009.12.038 | J. Comput. Physics |
Keywords | Field | DocType |
large first-passage,complex diffusion-reaction system,recent asynchronous algorithm,first-passage kinetic monte carlo,asynchronous algorithms,asynchronous event-driven first-passage kinetic,first-passage probability distribution,diffusion–reaction,future nuclear power plant,new method,challenging problem,fpkmc algorithm,kinetic monte carlo,long-term irradiation,first-passage,n-fold algorithm,radiation damage,computer science,probability distribution,three dimensions | Statistical physics,Space time,Asynchronous communication,Monte Carlo method,Green's function,Algorithm,Kinetic Monte Carlo,Probability distribution,Sampling (statistics),Mathematics | Journal |
Volume | Issue | ISSN |
229 | 9 | Journal of Computational Physics |
Citations | PageRank | References |
12 | 0.99 | 1 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Aleksandar Donev | 1 | 37 | 6.53 |
| Vasily V. Bulatov | 2 | 18 | 2.41 |
| Tomas Oppelstrup | 3 | 46 | 5.94 |
| George H. Gilmer | 4 | 12 | 0.99 |
| Babak Sadigh | 5 | 12 | 0.99 |
| Malvin H. Kalos | 6 | 41 | 6.54 |