Ab initio computation of low-temperature phase diagrams exhibiting miscibility gaps

Physical Chemistry Chemical Physics : PCCP
J C SchönMartin Jansen

Abstract

A new methodology for the computation of the low-temperature part of phase diagrams without recourse to any experimental information is presented. A central element is a procedure for deciding whether formation of crystalline solid solution phases can take place in the chemical system. Via global exploration of the enthalpy landscapes for many different compositions in the system, candidates for ordered stoichiometric and crystalline solid solution phases are identified. Next, their free enthalpies are computed at ab initio level and a low-temperature phase diagram is derived. As examples, the low-temperature phase diagrams for the ternary alkali halides NaCl/LiCl NaBr/LiBr and NaCl/KCl are presented.

References

Mar 1, 1994·Physical Review. B, Condensed Matter·P Sibani, P Schriver
Oct 19, 2002·Angewandte Chemie·Martin Jansen
Oct 4, 2003·Physical Review Letters·Stefano CurtaroloGerbrand Ceder
Jul 21, 2004·The Journal of Chemical Physics·J C SchönM Jansen
Dec 31, 2005·Physical Review Letters·Xiaofei WangRoberto Car
Sep 15, 1944·Proceedings of the National Academy of Sciences of the United States of America·F D Murnaghan
May 13, 1983·Science·S KirkpatrickM P Vecchi

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Citations

Aug 20, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·Martin JansenJ Christian Schön
May 27, 2008·The Journal of Chemical Physics·J C SchönM Jansen
Jan 3, 2008·Physical Chemistry Chemical Physics : PCCP·K DollM Jansen
May 11, 2010·Journal of Physiological Anthropology·Katsuo FujiwaraChie Yaguchi
Jun 28, 2006·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yanzhang MaJavad Hashemi
Mar 3, 2012·Angewandte Chemie·Scott M Woodley, Alexey A Sokol
Apr 23, 2015·Advanced Materials·Martin Jansen

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