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  • SolidSolidPhaseEquilibriaNaClKCl_Anwar_JCP2020_Arxiv

    Rights statement: Copyright 2020 American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 152 (14), 2020 and may be found at http://dx.doi.org/10.1063/5.0003224 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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Solid-solid phase equilibria in the NaCl-KCl system

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Solid-solid phase equilibria in the NaCl-KCl system. / Anwar, J.; Leitold, C.; Peters, B.

In: Journal of Chemical Physics, Vol. 152, No. 14, 144109, 14.04.2020.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Anwar, J, Leitold, C & Peters, B 2020, 'Solid-solid phase equilibria in the NaCl-KCl system', Journal of Chemical Physics, vol. 152, no. 14, 144109. https://doi.org/10.1063/5.0003224

APA

Anwar, J., Leitold, C., & Peters, B. (2020). Solid-solid phase equilibria in the NaCl-KCl system. Journal of Chemical Physics, 152(14), [144109]. https://doi.org/10.1063/5.0003224

Vancouver

Anwar J, Leitold C, Peters B. Solid-solid phase equilibria in the NaCl-KCl system. Journal of Chemical Physics. 2020 Apr 14;152(14):144109. Epub 2020 Apr 14. doi: 10.1063/5.0003224

Author

Anwar, J. ; Leitold, C. ; Peters, B. / Solid-solid phase equilibria in the NaCl-KCl system. In: Journal of Chemical Physics. 2020 ; Vol. 152, No. 14.

Bibtex

@article{e8144130e13542d99056d824de615098,
title = "Solid-solid phase equilibria in the NaCl-KCl system",
abstract = "Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657 °C and 505 °C. Below a critical temperature of 505 °C, the system exhibits a miscibility gap with coexisting Na-rich and K-rich rocksalt phases. We calculate the phase diagram in this region using the semi-grand canonical Widom method, which averages over virtual particle transmutations. We verify our results by comparison with free energies calculated from thermodynamic integration and extrapolate the location of the critical point. Our calculations reproduce the experimental phase diagram remarkably well and illustrate how solid-solid equilibria and chemical potentials, including those at metastable conditions, can be computed for materials that form solid solutions.",
keywords = "Phase diagrams, Phase equilibria, Potassium compounds, Sodium chloride, Critical temperatures, Grand canonical, Meta-stable condition, Miscibility gap, Solid-solid, Thermodynamic integration, Virtual particles, Widom methods, Solid solutions",
author = "J. Anwar and C. Leitold and B. Peters",
note = "Copyright 2020 American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 152 (14), 2020 and may be found at http://dx.doi.org/10.1063/5.0003224 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. ",
year = "2020",
month = apr,
day = "14",
doi = "10.1063/5.0003224",
language = "English",
volume = "152",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "14",

}

RIS

TY - JOUR

T1 - Solid-solid phase equilibria in the NaCl-KCl system

AU - Anwar, J.

AU - Leitold, C.

AU - Peters, B.

N1 - Copyright 2020 American Institute of Physics. The following article appeared in The Journal of Chemical Physics, 152 (14), 2020 and may be found at http://dx.doi.org/10.1063/5.0003224 This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PY - 2020/4/14

Y1 - 2020/4/14

N2 - Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657 °C and 505 °C. Below a critical temperature of 505 °C, the system exhibits a miscibility gap with coexisting Na-rich and K-rich rocksalt phases. We calculate the phase diagram in this region using the semi-grand canonical Widom method, which averages over virtual particle transmutations. We verify our results by comparison with free energies calculated from thermodynamic integration and extrapolate the location of the critical point. Our calculations reproduce the experimental phase diagram remarkably well and illustrate how solid-solid equilibria and chemical potentials, including those at metastable conditions, can be computed for materials that form solid solutions.

AB - Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657 °C and 505 °C. Below a critical temperature of 505 °C, the system exhibits a miscibility gap with coexisting Na-rich and K-rich rocksalt phases. We calculate the phase diagram in this region using the semi-grand canonical Widom method, which averages over virtual particle transmutations. We verify our results by comparison with free energies calculated from thermodynamic integration and extrapolate the location of the critical point. Our calculations reproduce the experimental phase diagram remarkably well and illustrate how solid-solid equilibria and chemical potentials, including those at metastable conditions, can be computed for materials that form solid solutions.

KW - Phase diagrams

KW - Phase equilibria

KW - Potassium compounds

KW - Sodium chloride

KW - Critical temperatures

KW - Grand canonical

KW - Meta-stable condition

KW - Miscibility gap

KW - Solid-solid

KW - Thermodynamic integration

KW - Virtual particles

KW - Widom methods

KW - Solid solutions

U2 - 10.1063/5.0003224

DO - 10.1063/5.0003224

M3 - Journal article

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 14

M1 - 144109

ER -