Comparison of molecular dynamics and binary collision approximation simulations for atom displacement analysis

被引：43

作者：

Bukonte, L. ^{[1
,2
]}

Djurabekova, F. ^{[1
,2
]}

Samela, J. ^{[1
,2
]}

Nordlund, K. ^{[3
]}

Norris, S. A. ^{[3
]}

Aziz, M. J. ^{[4
]}

机构：

[1] Univ Helsinki, Helsinki Inst Phys, FI-00014 Helsinki, Finland

[2] Univ Helsinki, Dept Phys, FI-00014 Helsinki, Finland

[3] So Methodist Univ, Dept Math, Dallas, TX 75205 USA

[4] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2013年 / 297卷

关键词：

Molecular dynamics; Binary collision approximation; Ion irradiation; Atomic displacement; RADIATION DEFECTS; ENERGY; DAMAGE; SI; THRESHOLD; SILICON; GE;

D O I：

10.1016/j.nimb.2012.12.014

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Molecular dynamics (MD) and binary collision approximation (BCA) computer simulations are employed to study surface damage by single ion impacts. The predictions of BCA and MD simulations of displacement cascades in amorphous and crystalline silicon and BCC tungsten by 1 keV Ar+ ion bombardment are compared. Single ion impacts are studied at angles of 50 degrees, 60 degrees and 80 degrees from normal incidence. Four parameters for BCA simulations have been optimized to obtain the best agreement of the results with MD. For the conditions reported here, BCA agrees with MD simulation results at displacements larger than 5 angstrom for amorphous Si, whereas at small displacements a difference between BCA and MD arises due to a material flow component observed in MD simulations but absent from a regular BCA approach due to the algorithm limitations. MD and BCA simulation results for crystalline W are found to be in a good agreement even at small displacements, while in crystalline Si there is some difference due to displacements in amorphous pockets. (c) 2012 Elsevier B.V. All rights reserved.

引用

页码：23 / 28

页数：6

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