| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7959196 | Computational Materials Science | 2016 | 8 Pages |
Abstract
Examined are the accuracy and transferability of the bond-order, variable-charge (BOVC) reactive force fields of the Charge-Optimized Many-Body (COMB10), ReaxFF10, and ReaxFF13, in the molecular dynamics (MD) simulations of crystalline SiO2. Compared to experimental values are the calculated properties for quartz, cristobalite, coesite, and stishovite, the pair and bond-angle distribution functions, and the α-β transition.435
Related Topics
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Computational Mechanics
Authors
Benjamin J. Cowen, Mohamed S. El-Genk,