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

Johan Klarbring, Stanislav Filippov, Ulrich Häussermann +1

The temperature-induced orthorhombic to cubic phase transition in Li2C2 is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well d…