TFmix: A high-precision implementation of the finite-temperature Thomas–Fermi model for a mixture of atoms

Published: 4 October 2018| Version 1 | DOI: 10.17632/mc3vj77jfn.1
Contributors:
O. P. Shemyakin,
Pavel Levashov,
P. A. Krasnova

Description

In this work we present a TFmix code intended for numerical calculation of the thermal part of electronic thermodynamic properties of a mixture of elements by the finite-temperature Thomas–Fermi model. The code is based on analytical models for both first and second derivatives of Helmholtz thermodynamic potential. All numerical calculations are made within a controlled high accuracy: tests for thermodynamic consistency give at least 11 coinciding decimal digits. The code calculates thermodynamic functions on a regular grid of isotherms and isochores; at each grid point some extensive parameters and the number of free electrons are output both for the whole mixture and for each component. Other extensive or intensive thermodynamic properties, including pressure, entropy, isochoric and isobaric heat capacities, isothermal and adiabatic sound velocities can be easily calculated from the information available at each grid point. Several unit systems are available for convenience. A cross-platform graphical user interface is available to simplify the use of the code.

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