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Memorias de investigación
Research Publications in journals:
Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion
Year:2012
Research Areas
  • Engineering
Information
Abstract
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 ¿ h111i 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.
International
Si
JCR
Si
Title
Computational Materials Science
ISBN
0927-0256
Impact factor JCR
Impact info
Volume
62
Journal number
From page
272
To page
275
Month
SIN MES
Ranking
Participants
  • Autor: David Cereceda Señas (UPM)
  • Autor: Jose Manuel Perlado Martin (UPM)
Research Group, Departaments and Institutes related
  • Creador: Centro o Instituto I+D+i: Instituto de Fusión Nuclear
S2i 2021 Observatorio de investigación @ UPM con la colaboración del Consejo Social UPM
Cofinanciación del MINECO en el marco del Programa INNCIDE 2011 (OTR-2011-0236)
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