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Performance of the ...
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 (author)
- Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany.
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- Koermann, Fritz (author)
- Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany.;Delft Univ Technol, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands.
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- Ruban, Andrei V. (author)
- KTH,Materialvetenskap,Mat Ctr Leoben, A-8700 Leoben, Austria.
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- Neugebauer, Joerg (author)
- Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany.
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- Grabowski, Blazej (author)
- Univ Stuttgart, Inst Mat Sci, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
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Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, Max Planck Str 1, D-40237 Dusseldorf, Germany.;Delft Univ Technol, Dept Mat Sci & Engn, Mekelweg 2, NL-2628 CD Delft, Netherlands. (creator_code:org_t)
- AMER PHYSICAL SOC, 2020
- 2020
- English.
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In: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 101:14
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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