University of Surrey

Test tubes in the lab Research in the ATI Dance Research

Threshold displacement energy and damage function in graphite from molecular dynamics

McKenna, A, Trevethan, Thomas, Latham, C, Young, P and Heggie, M (2015) Threshold displacement energy and damage function in graphite from molecular dynamics Carbon, 99. pp. 71-78.

1-s2.0-S0008622315304498-main.pdf - Version of Record

Download (945kB) | Preview


The environment dependent interatomic potential (EDIP) including Ziegler–Biersack–Littermark (ZBL) interactions for close encounters is applied to cascades starting from a host atom and from an interstitial atom. We find the room temperature displacement threshold to be 25 eV, increasing to 30 eV at 900 K. The latter correlates well with the measured threshold for vacancy production. Additionally, divacancy production is found to occur, including interlayer divacancies from around 60 eV. The data suggest a new, continuous damage function applies, where the threshold region depends on the square root of the primary knock-on atom (PKA) energy in excess of the threshold, evolving to a linear dependence on PKA energy.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
McKenna, A
Latham, C
Young, P
Heggie, M
Date : 22 November 2015
Funders : EPSRC
DOI : 10.1016/j.carbon.2015.11.040
Copyright Disclaimer : © 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (
Depositing User : Melanie Hughes
Date Deposited : 28 Feb 2018 12:11
Last Modified : 11 Dec 2018 11:23

Actions (login required)

View Item View Item


Downloads per month over past year

Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800