Realistic models of amorphous silica: A comparative study of different potentials. von Alfthan, S., Kuronen, A., & Kaski, K. Physical Review B, 68(7):073203, 2003. Paper doi abstract bibtex The creation of realistic models of amorphous silica has been studied using the Monte Carlo based method of Wooten, Winer, and Weaire, where the bond-topology is optimized with respect to an interatomic potential model. The commonly used Keating potentials are compared and their strengths and weaknesses are assessed. The mean oxygen bond-angle obtained using these potentials turned out to be too small. A modification of the potential parameters is shown to correct this feature and thus produce better results when used with the Wooten-Winer-Weaire method.
@article{von_alfthan_realistic_2003,
title = {Realistic models of amorphous silica: {A} comparative study of different potentials},
volume = {68},
shorttitle = {Realistic models of amorphous silica},
url = {http://link.aps.org/doi/10.1103/PhysRevB.68.073203},
doi = {10.1103/PhysRevB.68.073203},
abstract = {The creation of realistic models of amorphous silica has been studied using the Monte Carlo based method of Wooten, Winer, and Weaire, where the bond-topology is optimized with respect to an interatomic potential model. The commonly used Keating potentials are compared and their strengths and weaknesses are assessed. The mean oxygen bond-angle obtained using these potentials turned out to be too small. A modification of the potential parameters is shown to correct this feature and thus produce better results when used with the Wooten-Winer-Weaire method.},
number = {7},
urldate = {2010-05-11TZ},
journal = {Physical Review B},
author = {von Alfthan, S. and Kuronen, A. and Kaski, K.},
year = {2003},
pages = {073203}
}
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