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Finite temperature structure and thermodynamics of the Au Σ5 (001) twist boundary

Published online by Cambridge University Press:  31 January 2011

R. Najafabadi ,
D. J. Srolovitz  and
R. LeSar
R. Najafabadi
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109
D. J. Srolovitz
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109
R. LeSar
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
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Abstract

The structure and thermodynamic properties of a Σ5 (001) twist boundary in gold are studied as a function of temperature. This study was performed within the framework of the Local Harmonic (LH) model and employed an Embedded Atom Method (EAM) potential for gold. We find that for the Σ5 (001) twist boundary in gold, a distorted CSL structure is stable at low temperatures, but undergoes a phase transformation to a DSC related structure near room temperature. This transformation is shown to be first order. The temperature dependences of the excess grain boundary free energy, enthalpy, entropy, specific heat, and excess volume are calculated. Discontinuities are observed in the slope of the grain boundary excess free energy (versus temperature), in the value of the grain boundary excess specific heat and excess volume. The stable high temperature grain boundary structure has a smaller excess volume than does the lower temperature structure, and both structures have a coefficient of thermal expansion which is in excess of that for the perfect crystal.

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Articles
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Journal of Materials Research , Volume 5 , Issue 11 , November 1990 , pp. 2663 - 2676
Copyright
Copyright © Materials Research Society 1990

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