Molecular dynamics simulations of low energy cascades in β-SiC
作者:
A. El-azab,
N.M. Ghoniem,
期刊:
Radiation Effects and Defects in Solids
(Taylor Available online 1994)
卷期:
Volume 129,
issue 1-2
页码: 117-126
ISSN:1042-0150
年代: 1994
DOI:10.1080/10420159408228888
出版商: Taylor & Francis Group
关键词: Displacement damage;Molecular Dynamics;silicon carbide;defect production;computer calculations
数据来源: Taylor
摘要:
The dynamics of point defect production in β-SiC is studied using the Molecular Dynamics (MD) technique. A hybrid pair/three-body potential developed by E. Pearsonet al.10is used to model interatomic forces. The bulk displacement energies are found for Si and C atoms along selected crystallographic directions within the ⟨111⟩ tetrahedral gaps. It is found that Si atoms have higher displacement energies than C atoms for all directions. Si displacement energy is found to be ∼52 eV, while that of C is only ∼10 eV through the ⟨111⟩ gap. Focused cascades along the close-packed [111] direction contribute to displacements in β-SiC but, replacement collision sequences are not likely to occur. Displaced atoms come to equilibrium in hexagonal interstitial sites between the (111) planes in most cases. Also, trivacancies tend to occur on the (111) carbon planes. The equilibrium cascade configurations are observed to be highly non-stoichiometric with the majority of displacements being of C type.
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