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Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

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Cereceda, D. -  Perlado Martín, José Manuel -  Marian, Jaime - 

Id.: 57393080

Idioma: eng  - 

Versión: 1.0

Estado: Final

Tipo:  application/pdf - 

Palabras claveQuímica - 

Tipo de recurso: info:eu-repo/semantics/article  -  Artículo  -  PeerReviewed  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

: http://creativecommons.org/licenses/by-nc-nd/3.0/es/

Formatos:  application/pdf - 

Requerimientos técnicos:  Browser: Any - 

Relación: [IsBasedOn] Computational Materials Science, ISSN 0927-0256, 2012-09, Vol. 62
[References] http://oa.upm.es/15671/1/INVE_MEM_2012_130035.pdf
[References] http://www.sciencedirect.com/science/article/pii/S0927025612002741
[References] info:eu-repo/grantAgreement/EC/FP7/211737
[References] info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2012.05.005

Fecha de contribución: 07-sep-2017



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