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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Citation Formats

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.