An Atomistically Informed Kinetic Monte Carlo Model of Grain Boundary Motion Coupled to Shear Deformation

Prieto de Pedro, Mónica and Martín-Bragado, I. and Segurado Escudero, Javier (2015). An Atomistically Informed Kinetic Monte Carlo Model of Grain Boundary Motion Coupled to Shear Deformation. "International Journal of Plasticity", v. 68 ; pp. 98-110. ISSN 0749-6419. https://doi.org/10.1016/j.ijplas.2014.11.005.

Description

Title: An Atomistically Informed Kinetic Monte Carlo Model of Grain Boundary Motion Coupled to Shear Deformation
Author/s:
  • Prieto de Pedro, Mónica
  • Martín-Bragado, I.
  • Segurado Escudero, Javier
Item Type: Article
Título de Revista/Publicación: International Journal of Plasticity
Date: May 2015
ISSN: 0749-6419
Volume: 68
Subjects:
Freetext Keywords: Grain boundaries, Dislocations, Stress relaxation, Numerical algorithms, Metallic material
Faculty: E.T.S.I. Caminos, Canales y Puertos (UPM)
Department: Ciencia de los Materiales
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

The shear coupled motion of grain boundaries (GBs) is modelled by using two different atomistic simulation techniques: molecular dynamics (MD) and kinetic Monte Carlo (KMC). MD simulations are conducted to identify the elementary mechanisms that take place during the coupled motion of GBs. This process is described on the one hand, in terms of the geometrical approach of the dislocation content in the boundary; and on the other hand, by the thermodynamics of the dislocation passage, shown as a thermal activated process. Relevant MD output is extended into a KMC model that considers the GB migration as a result of a sequence of discrete rare events. The independent motion of each structural unit forming the boundary conforms a single event, having a rate per unit of time to move to the next stable position computed according to the transition state theory. The limited time scale of classical MD is overcome by KMC, that allows to impose realistic deformation velocities up to 10 lm/s.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainRYC-2012–10639UnspecifiedUnspecifiedUnspecified

More information

Item ID: 52156
DC Identifier: http://oa.upm.es/52156/
OAI Identifier: oai:oa.upm.es:52156
DOI: 10.1016/j.ijplas.2014.11.005
Official URL: https://www.sciencedirect.com/science/article/pii/S0749641914002204
Deposited by: Memoria Investigacion
Deposited on: 13 Sep 2018 10:00
Last Modified: 13 Sep 2018 10:00
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