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First-Principles Calculation of the Cu-Li Phase Diagram

van de Walle, Axel and Moser, Zbigniew and Gasior, Wladyslaw (2004) First-Principles Calculation of the Cu-Li Phase Diagram. Archives of Metallurgy and Materials, 49 (3). pp. 535-544. ISSN 0860-7052.

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We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram based on the cluster expansion formalism coupled with the use of (i) bond length-dependent transferable force constants and lattice dynamics calculations to model of vibrational disorder and (ii) lattice gas Monte Carlo simulations to model configurational disorder. These calculations help settle the existence of additional phases in the Cu-Li phase diagram that have been postulated, but not yet clearly established. Our calculations predict the presence of at least one additional phase and the associated predicted phase transitions are consistent with our electrochemical measurements, which exhibit clear plateaus in the electromotive force-composition curve.

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van de Walle, Axel0000-0002-3415-1494
Additional Information:© 2004 Polish Academy of Sciences. This work is supported by the U.S. National Science Foundation under programs DMR-0080766 and DMR-0076097 and by the U.S. Department of Energy under contract no. DE-F502-96ER 45571. This work was supported also by the Polish Ministry of Scientific Research and Information Technology under project no. 7 T08B 04812. The authors are grateful to Professor D. de Fontaine for many helpful constructive comments and discussions and to Professor P. Turchi for providing us with some of his preliminary results which guided the early stages of this project.
Funding AgencyGrant Number
Department of Energy (DOE)DE-F502-96ER
Polish Ministry of Scientific Research and Information Technology7 T08B 04812
Issue or Number:3
Record Number:CaltechAUTHORS:20110822-131811446
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ID Code:24979
Deposited By: Tony Diaz
Deposited On:08 Sep 2011 21:27
Last Modified:19 Jan 2023 19:23

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