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The temperature-induced orthorhombic to cubic phase transition in Li2C2 is aprototypical example of a solid to solid phase transformation between anordered phase, which is well described within the phonon theory, and adynamically disordered phase with rotating molecules, for which the standardphonon theory is not applicable. The transformation in Li2C2 happens from aphase with directionally ordered C2 dimers to a structure, where they aredynamically disorderd. We provide a description of this transition by employingab initio molecular dynamics (AIMD) based stress-strain thermodynamicintegration on a deformation path that connects the ordered and dynamicallydisordered phases. The free energy difference between the two phases isobtained. The entropy that stabilizes the dynamically disordered cubic phase iscaptured by the behavior of the stress on the deformation path. We also showthat a combination of the stress-strain thermodynamic integration and machinelearning force field methodologies appears as a promising path in studies ofdynamically disordered materials.

Ab initio Determination of Phase Stabilities of Dynamically Disordered Solids: rotational C2 disorder in Li2C2