Threshold displacement energy and damage function in graphite from molecular dynamics

被引：47

作者：

McKenna, A. J. ^{[1
]}

Trevethan, T. ^{[1
]}

Latham, C. D. ^{[1
]}

Young, P. J. ^{[1
]}

Heggie, M. I. ^{[1
]}

机构：

[1] Univ Surrey, Fac Engn & Phys Sci, Dept Chem, Guildford GU2 7XH, Surrey, England

来源：

CARBON | 2016年 / 99卷

基金：

英国工程与自然科学研究理事会;

关键词：

RADIATION-DAMAGE; ELECTRON-IRRADIATION; ATOMIC-DISPLACEMENT; DEFECT PRODUCTION; CARBON NANOTUBES; POINT-DEFECTS; VACANCY; DIFFUSION; GRAPHENE; COALESCENCE;

D O I：

10.1016/j.carbon.2015.11.040

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2015 The Authors. Published by Elsevier Ltd.

引用

页码：71 / 78

页数：8

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