Title

A Review Of Recent Phase Transition Simulation Methods: Transition Path Search

Abstract

In this paper, we give a review of recent transition path search methods for nanoscale phase transition simulation A potential energy surface (PES) characterizes detailed information about phase transitions where the transition path is related to a minimum energy path on the PES. The minimum energy path connects reactant to product via saddle point(s) on the PES. Once the minimum energy path is generated, the activation energy required for transitions can be determined. Using transition state theory, one can estimate the rate constant of the transition. The rate constant is critical to accurately simulate the transition process with sampling algorithms such as kinetic Monte Carlo. Copyright © 2008 by ASME.

Publication Date

11-23-2009

Publication Title

2008 Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, DETC 2008

Volume

1

Issue

PART A

Number of Pages

93-101

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

Socpus ID

69949177567 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/69949177567

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