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Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni

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Zhu,  Li-Fang
Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Körmann,  Fritz
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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PhysRevB.101.144108.pdf
(Publisher version), 903KB

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Citation

Zhu, L.-F., Körmann, F., Ruban, A. V., Neugebauer, J., & Grabowski, B. (2020). Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B, 101(14): 144108. doi:10.1103/PhysRevB.101.144108.


Cite as: https://hdl.handle.net/21.11116/0000-0006-92BC-1
Abstract
We apply the efficient two-optimized references thermodynamic integration using Langevin dynamics method [Phys. Rey. B 96, 224202 (2017)] to calculate highly accurate melting properties of Al and magnetic Ni from first principles. For Ni we carefully investigate the impact of magnetism on the liquid and solid free energies including longitudinal spin fluctuations and the reverse influence of atomic vibrations on magnetic properties. We show that magnetic fluctuations are effectively canceling out for both phases and are thus not altering the predicted melting temperature. For both elements, the generalized gradient approximation (GGA) and the local-density approximation (LDA) are used for the exchange-correlation functional revealing a reliable ab initio confidence interval capturing the respective experimental melting point, enthalpy of fusion, and entropy of fusion.