Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W

Cereceda, D.; Stukowski, Alexander; Gilbert, M.R.; Queyreau, Sylvain; Ventelon, Lisa; Marinica, Mihai-Cosmin; Perlado Martín, José Manuel y Marian, Jaime (2013). Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W. "Journal of Physics: Condensed Matter", v. 25 (n. 8); pp.. ISSN 0953-8984. https://doi.org/10.1088/0953-8984/25/8/085702.

Descripción

Título: Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W
Autor/es:
  • Cereceda, D.
  • Stukowski, Alexander
  • Gilbert, M.R.
  • Queyreau, Sylvain
  • Ventelon, Lisa
  • Marinica, Mihai-Cosmin
  • Perlado Martín, José Manuel
  • Marian, Jaime
Tipo de Documento: Artículo
Título de Revista/Publicación: Journal of Physics: Condensed Matter
Fecha: Febrero 2013
Volumen: 25
Materias:
Escuela: Instituto de Fusión Nuclear (UPM)
Departamento: Otro
Licencias Creative Commons: Reconocimiento - Sin obra derivada - No comercial

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Resumen

Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally-activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a compact, non-degenerate core with an associated Peierls stress between 1.7 and 2.8 GPa. However, a full picture of the dynamic behavior of dislocations can only be gained by using more efficient atomistic simulations based on semiempirical interatomic potentials. In this paper we assess the suitability of five different potentials in terms of static properties relevant to screw dislocations in pure W. Moreover, we perform molecular dynamics simulations of stress-assisted glide using all five potentials to study the dynamic behavior of screw dislocations under shear stress. Dislocations are seen to display thermally-activated motion in most of the applied stress range, with a gradual transition to a viscous damping regime at high stresses. We find that one potential predicts a core transformation from compact to dissociated at finite temperature that affects the energetics of kink-pair production and impacts the mechanism of motion. We conclude that a modified embedded-atom potential achieves the best compromise in terms of static and dynamic screw dislocation properties, although at an expense of about ten-fold compared to central potentials.

Más información

ID de Registro: 25682
Identificador DC: http://oa.upm.es/25682/
Identificador OAI: oai:oa.upm.es:25682
Identificador DOI: 10.1088/0953-8984/25/8/085702
URL Oficial: http://iopscience.iop.org/0953-8984/25/8/085702
Depositado por: Memoria Investigacion
Depositado el: 18 Abr 2015 07:48
Ultima Modificación: 06 Sep 2017 15:31
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