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• W1970334067 abstract "Calculation of the properties of dislocations by computer simulations requires, among other things, the availability of accurate interatomic potentials, ideally with ab-initioquality. For crystals with large unit cells and complex crystal structures, such as most minerals, the number and size of the calculations may severely limit the applicability of a full ab-initio approach. In this paper we present an investigation of the dislocation properties of coesite, a mineral with a relatively large unit cell, carried out with a force field developed for silica based on a parametrization to ab-initio data. Two-dimensional generalized stacking fault energy surfaces for basal and prismatic planes are considered for a global search of the possible dissociation paths in partial dislocations. Test calculations show negligible differences between the energy surfaces calculated with the force field and with ab-initio methods. Five different coesite slip systems are investigated: [100](010), [001](010), [101](010), [010](001), and [010]($overline{1}$01). Dislocation core structures and critical stresses are determined by using the Peierls-Nabarro-Galerkin approach. While [100] and [101] (screw) dislocations share a similar core structure, [001] differs substantially by showing a much larger split between partial dislocations. The lattice friction experienced by [001](010) is found to be close to those of [100](010) and [101](010), confirming the pseudohexagonal symmetry suggested by experiments." @default.
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• W1970334067 date "2011-01-31" @default.
• W1970334067 modified "2023-10-02" @default.
• W1970334067 title "Dislocation properties of coesite from an<i>ab-initio</i>parametrized interatomic potential" @default.
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• W1970334067 doi "https://doi.org/10.1103/physrevb.83.014110" @default.
• W1970334067 hasPublicationYear "2011" @default.
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