# Publications

## Thermodynamic modelling of crystalline unary phases

M. Palumbo, B. Burton, A. Costa e Silva, B. Fultz, B. Grabowski, G. Grimvall, B. Hallstedt, O. Hellman, B. Lindahl, A. Schneider, P. E. A. Turchi, W. Xiong.

Physica Status Solidi B, **251**, 14-32, (2014)

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.

DOI: 10.1002/pssb.201350133

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