Volume 55, Number 1, July 2001
|Page(s)||33 - 39|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 December 2003|
Prediction of alloy precipitate shapes from first principles
National Renewable Energy Laboratory - Golden, CO 80401, USA
2 Ford Research Laboratory, MD3028/SRL - Dearborn, MI 48121-2053, USA
3 Lawrence Berkeley National Laboratory - Berkeley, CA 94720, USA
Corresponding author: email@example.com
Accepted: 20 April 2001
We have elucidated the physical mechanisms governing the observed size- and temperature dependence of precipitate shapes in Al-Zn alloys via quantum-mechanical first-principles simulations. In remarkable quantitative agreement with alloy aging experiments, we find that with decreasing temperature and increasing average size, the precipitates change from spherical to plate-like shape. Although the precipitates are created by an inherently kinetic heat treatment process, the entire series of their size vs. shape relation can be explained in terms of thermodynamic arguments and understood in terms of strain and chemical energies.
PACS: 61.66.Dk – Alloys / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 81.30.Mh – Solid-phase precipitation
© EDP Sciences, 2001
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