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Updated: Mar 14, 2026

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
Published on: September 4, 2015
Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li2C2
Johan Klarbring1, Stanislav Filippov1,2, Ulrich Häussermann2
1Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, 581 83, Linköping, Sweden.
Abstract:
The temperature-induced orthorhombic to cubic phase transition in [Formula: see text] is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well described within the phonon theory, and a dynamically disordered phase with rotating molecules, for which the standard phonon theory is not applicable. The transformation in [Formula: see text] happens from a phase with directionally ordered [Formula: see text] dimers to a structure, where they are dynamically disordered. We provide a description of this transition by employing ab initio molecular dynamics (AIMD) based stress-strain thermodynamic integration on a deformation path that connects the ordered and dynamically disordered phases. The free energy difference between the two phases is obtained. The entropy that stabilizes the dynamically disordered cubic phase is captured by the behavior of the stress on the deformation path.
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