AI Article Synopsis
- A new parametrization of the Stillinger-Weber potential for silicon enhances the modeling of defects and plasticity properties.
- The new potential shows better performance in areas like dislocation core stability, bulk shear response, and amorphous structure compared to the original and another related parametrization.
- While it successfully retains most features of the original potential, modeling fracture remains challenging.
Article Abstract
A new parametrization of the widely used Stillinger-Weber potential is proposed for silicon, allowing for an improved modelling of defects and plasticity-related properties. The performance of the new potential is compared to the original version, as well as to another parametrization (Vink et al 2001 J. Non-Cryst. Solids, 282 248), in the case of several situations: point defects and dislocation core stability, threshold displacement energies, bulk shear, generalized stacking fault energy surfaces, fracture, melting temperature, amorphous structure, and crystalline phase stability. A significant improvement is obtained in the case of dislocation cores, bulk behaviour under high shear stress, the amorphous structure, and computation of threshold displacement energies, while most of the features of the original version (elastic constants, point defects) are retained. However, despite a slight improvement, a complex process like fracture remains difficult to model.
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| http://dx.doi.org/10.1088/0953-8984/25/5/055801 | DOI Listing |
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