Dislocation properties of coesite from an ab-initio parametrized interatomic potential (Articolo in rivista)

Type
Label
  • Dislocation properties of coesite from an ab-initio parametrized interatomic potential (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.83.014110 (literal)
Alternative label
  • Giacomazzi, L.; Carrez, P.; Scandolo, S.; Cordier, P. (2011)
    Dislocation properties of coesite from an ab-initio parametrized interatomic potential
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Giacomazzi, L.; Carrez, P.; Scandolo, S.; Cordier, P. (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 83 (literal)
Rivista
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  • 9 (literal)
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  • 1 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • CNR IOM Democritos Natl Simulat Ctr; Abdus Salam International Centre for Theoretical Physics; PRES Universite Lille Nord de France (literal)
Titolo
  • Dislocation properties of coesite from an ab-initio parametrized interatomic potential (literal)
Abstract
  • Calculation of the properties of dislocations by computer simulations requires, among other things, the availability of accurate interatomic potentials, ideally with ab-initio quality. 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]((1) over bar 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. (literal)
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