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Ab Initio Calculation of the Cu-Pd One-Dimensional Long Period Superstructure Phase Diagram.

Published online by Cambridge University Press:  28 February 2011

G. Ceder ,
P. Huang ,
S. Menon ,
D. de Fontaine ,
D.M. Nicholson ,
G.M. Stocks  and
B.L. Gyorffy
G. Ceder
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, Berkeley CA 94720, USA, and Lawrence Berkeley Laboratory, Berkeley CA 94720, USA
P. Huang
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, Berkeley CA 94720, USA, and Lawrence Berkeley Laboratory, Berkeley CA 94720, USA
S. Menon
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, Berkeley CA 94720, USA, and Lawrence Berkeley Laboratory, Berkeley CA 94720, USA
D. de Fontaine
Affiliation:
Department of Materials Science and Mineral Engineering, University of California, Berkeley CA 94720, USA, and Lawrence Berkeley Laboratory, Berkeley CA 94720, USA
D.M. Nicholson
Affiliation:
Oak Ridge National Laboratory, Oak Ridge TN 37831-6114
G.M. Stocks
Affiliation:
Oak Ridge National Laboratory, Oak Ridge TN 37831-6114
B.L. Gyorffy
Affiliation:
H.H. Wills Physics Laboratory, University of Bristol, Bristol, UK
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Abstract

The FCC superstructure phase diagram for Cu-Pd is calculated by means of isotropic effective interactions derived from an ab initio KKR-CPA electronic structure calculation. We prove the existence of a region in which one-dimensional long period superstructures are stable. This region is composed of several single phase fields in which the modulation period is constant. The value of the modulation period is in close agreement with results from High Resolution Electron Microscopy. Adding oxygen to Cu-Pd is found to sharpen the antiphase boundaries. This experiment enables us to clarify the role of the Fermi surface in these alloys.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 186: Symposium I – Alloy Phase Stability and Design , 1990 , 65
Copyright
Copyright © Materials Research Society 1991

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