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Molecular Dynamics Study of the Effect of Dopant Atoms on Grain Boundary Sliding

Published online by Cambridge University Press:  26 February 2011

Paul Christopher Millett ,
R. Panneer Selvam  and
Ashok Saxena
Paul Christopher Millett
Affiliation:
[email protected], University of Arkansas, 4190 Bell Engineering Center, Fayetteville, AR, 72701, United States, 479-575-2229
R. Panneer Selvam
Affiliation:
[email protected], University of Arkansas, United States
Ashok Saxena
Affiliation:
[email protected], University of Arkansas, United States
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Abstract

Molecular dynamics simulations are used to study grain boundary sliding in pure and doped Cu bicrystals using both Lennard-Jones and Embedded-Atom Method potentials. Two tilt [100] grain boundaries are considered: the coincident site lattice Σ5 interface and a random high angle interface. Shear stress between 0.69 GPa and 1.61 GPa was applied to the bicrystals for a duration of 10 ps at ambient temperature (300K) and high temperature (800K). For the pure bicrystals, the sliding of the Σ5 interface with respect to the random interface was lower at 800K and higher at 300K. For the doped bicrystals, interstitial dopant atoms and substitutional dopant atoms with larger atomic radius were effective in retarding grain boundary sliding. These simulations will aid further work to determine how segregated dopant atoms alter the tensile properties of nanocrystalline metals.

Keywords

grain boundariessimulationdopant
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 903: Symposium Z – Amorphous and Nanocrystalline Metals for Structural Applications , 2005 , 0903-Z05-42
Copyright
Copyright © Materials Research Society 2006

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