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Accelerating rare events and building kinetic Monte Carlo models using temperature programmed molecular dynamics

Published online by Cambridge University Press:  21 December 2017

Abhijit Chatterjee Open the ORCID record for Abhijit Chatterjee [Opens in a new window]
Abhijit Chatterjee*
Affiliation:
Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400076, India
*
a)Address all correspondence to this author. e-mail: abhijit@che.iitb.ac.in
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Abstract

The temperature programmed molecular dynamics (TPMD) method is a recent addition to the list of rare-event simulation techniques for materials. Study of thermally-activated events that are rare at molecular dynamics (MD) timescales is possible with TPMD by employing a temperature program that raises the temperature in stages to a point where the transitions happen frequently. Analysis of the observed waiting time distribution yields a wealth of information including kinetic mechanisms in the material, their rate constants and Arrhenius parameters. The first part of this review covers the foundations of the TPMD method. Recent applications of TPMD are discussed to highlight its main advantages. These advantages offer the possibility for rapid construction of kinetic Monte Carlo (KMC) models of a chosen accuracy using TPMD. In this regards, the second part focuses on the latest developments on uncertainty measures for KMC models. The third part focuses on current challenges for the TPMD method and ways of resolving them.

Keywords

rare eventssimulationcoarse-grainingkinetics
Type
REVIEW
Information
Journal of Materials Research , Volume 33 , Issue 7: Focus Issue: Advanced Atomistic Algorithms in Materials Science , 13 April 2018 , pp. 835 - 846
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Enrique Martinez

This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

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