Estimation of the Thermodynamics of Ionic Materials

Thermodynamics provides the primary information regarding the feasibility of synthesis and stability of materials, principally through the quantities: heat capacity, Cp; entropy, S; enthalpy of formation, ΔfH; the Gibbs energy of formation, ΔfG, andamplified by lattice energy, ΔLU. Values of such properties for many materials are readily available from extensive tabulations, whether printed, online or from software. However, experimental thermodynamics is currently unfashionable because it is difficult and requires advanced technical skills for its performance, so that the growth of such published values falls far behind the preparation of materials. Furthermore, such tabulations can inherently not list the properties of as-yet unsynthesised and hypothesised materials. For these reasons, there is an important and permanent place for estimation methods.

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