Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

Cereceda, D. and Perlado Martín, José Manuel and Marian, Jaime (2012). Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion. "Computational Materials Science", v. 62 ; pp. 272-275. ISSN 0927-0256. https://doi.org/10.1016/j.commatsci.2012.05.005.

Description

Title: Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion
Author/s:
  • Cereceda, D.
  • Perlado Martín, José Manuel
  • Marian, Jaime
Item Type: Article
Título de Revista/Publicación: Computational Materials Science
Date: September 2012
Volume: 62
Subjects:
Freetext Keywords: Screw dislocation; Molecular dynamics; Tungsten; Mobility; Stress
Faculty: E.T.S.I. Industriales (UPM)
Department: Ingeniería Nuclear [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

Full text

[img]
Preview
PDF - Requires a PDF viewer, such as GSview, Xpdf or Adobe Acrobat Reader
Download (1MB) | Preview

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 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.

Funding Projects

TypeCodeAcronymLeaderTitle
FP7211737HIPERUnspecifiedEuropean High Power Laser Energy Research Facility

More information

Item ID: 15671
DC Identifier: http://oa.upm.es/15671/
OAI Identifier: oai:oa.upm.es:15671
DOI: 10.1016/j.commatsci.2012.05.005
Official URL: http://www.sciencedirect.com/science/article/pii/S0927025612002741
Deposited by: Memoria Investigacion
Deposited on: 09 Dec 2013 20:18
Last Modified: 06 Sep 2017 15:35
  • Logo InvestigaM (UPM)
  • Logo GEOUP4
  • Logo Open Access
  • Open Access
  • Logo Sherpa/Romeo
    Check whether the anglo-saxon journal in which you have published an article allows you to also publish it under open access.
  • Logo Dulcinea
    Check whether the spanish journal in which you have published an article allows you to also publish it under open access.
  • Logo de Recolecta
  • Logo del Observatorio I+D+i UPM
  • Logo de OpenCourseWare UPM