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Published January 2014 | public
Journal Article

Thermodynamic modelling of crystalline unary phases

Abstract

Progress in materials science through thermodynamic modelling may rest crucially on access to a database, such as that developed by Scientific Group Thermodata Europe (SGTE) around 1990. It gives the Gibbs energy G(T)of the elements in the form of series as a function of temperature, i.e. essentially a curve fitting to experimental data. In the light of progress in theoretical understanding and first-principles calculation methods, the possibility for an improved database description of the thermodynamics of the elements has become evident. It is the purpose of this paper to provide a framework for such work. Lattice vibrations, which usually give the major contribution to G(T), are treated in some detail with a discussion of neutron scattering studies of anharmonicity in aluminium, first-principles calculations including ab initio molecular dynamics (AIMD), and the strength and weakness of analytic model representations of data. Similarly, electronic contributions to G(T) are treated on the basis of the density of states N(E) for metals, with emphasis on effects at high T. Further, we consider G(T) below 300 K, which is not covered by SGTE. Other parts in the paper discuss metastable and dynamically unstable lattices, G(T) in the region of superheated solids and the requirement on a database in the calculation of phase diagrams.

Additional Information

© 2013 Wiley-VCH Verlag GmbH & Co. Received 15 August 2013, revised 27 November 2013, accepted 27 November 2013. Published online 21 December 2013. We are grateful to all participants of the Ringberg workshop 2013 for discussions, particularly B. Sundman and S. G. Fries. We also thank F. Körmann for providing some of the first-principles results reported in this work. M.P. acknowledges financial support through ThyssenKrupp AG, Bayer MaterialScience AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Benteler Stahl/Rohr GmbH, Bayer Technology Services GmbH, the state of North-Rhine Westphalia, the European Commission in the framework of the ERDF and the Deutsche Forschungsgemeinschaft (DFG) through projects C6 of the collaborative research center SFB/TR 103. B.H. acknowledges financial support from Deutsche Forschungsgemeinschaft (DFG) through the bundled project PAK461 (HA 5382/3-2). B.F. acknowledges financial support from the U.S. DOE BES under contract DE-FG02-03ER46055.

Additional details

Created:
August 22, 2023
Modified:
October 26, 2023