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New Perturbation Method for Predicting Solute Segregation Energies for Symmetric Tilt Grain Boundaries

Published online by Cambridge University Press:  09 October 2013

Shijing Lu  and
Donald W. Brenner
Shijing Lu
Affiliation:
Department of Material Science and Engineering, Raleigh, NC 27695-7907, U.S.A.
Donald W. Brenner
Affiliation:
Department of Material Science and Engineering, Raleigh, NC 27695-7907, U.S.A.
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Abstract

Solute atoms in dilute alloys have been shown to segregate at grain boundaries and stabilize them against grain growth. At present, most theories of the stabilization of nanostructured alloys do not account for the detailed atomic structure of the interfaces, but instead rely on averaged segregation energies. One of the reasons for this is the daunting task of determining segregation energies for a large number of possible sites in a given microstructure. We have developed a new approach to predicting and organizing interface structures in alloys that takes advantage of perturbation techniques and a disclination structural units model (DSUM) developed previously to describe grain boundary structure and properties in pure systems. The fundamental idea is to treat dilute alloys as a perturbed form of the pure metal systems whose energy can be determined by the DSUM. This paper introduces this method and gives a preliminary validation by comparing segregation energies for zirconium solute segregating to a grain boundary in copper calculated via the perturbation method and full atomistic simulations.

Keywords

grain boundariessimulationalloy
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1554: Symposium U – Measurements of Atomic Arrangements and Local Vibrations in Nanostructured Materials , 2013 , mrss13-1554-u05-06
Copyright
Copyright © Materials Research Society 2013 

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