Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Condensed matter 2012-09, Vol.24 (37), p.375402-375402
Main Authors: Xu, Haixuan, Osetsky, Yuri N, Stoller, Roger E
Format: Article
Language:English
Subjects:
ACCURACY
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computer simulation
Condensed matter
Condensed matter: structure, mechanical and thermal properties
CONFIGURATION
DEFECTS
Defects and impurities in crystals
microstructure
DIFFUSION
DIMERS
Dynamics
Exact sciences and technology
INTERSTITIALS
IRON
KINETICS
Molecular dynamics
Monte Carlo methods
Physics
Pictures
SIMULATION
Structure of solids and liquids
crystallography
SYMMETRY
Theories and models of crystal defects
VACANCIES
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/24/37/375402