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Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters
Date
2011-08-01
Author
Dugan, Nazim
Erkoç, Şakir
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A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. In addition,B80C12 nanoparticle structure is investigated using local optimization technique.
Subject Keywords
General Physics and Astronomy
,
General Materials Science
,
General Computer Science
,
Mechanics of Materials
,
General Chemistry
,
Computational Mathematics
URI
https://hdl.handle.net/11511/57650
Journal
COMPUTATIONAL MATERIALS SCIENCE
DOI
https://doi.org/10.1016/j.commatsci.2011.05.012
Collections
Department of Physics, Article
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N. Dugan and Ş. Erkoç, “Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters,”
COMPUTATIONAL MATERIALS SCIENCE
, pp. 2950–2954, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57650.