A thermodynamic assessment of LiBH4 AITranslate

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DOI：https://doi.org/10.1016/j.calphad.2012.08.005

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Thermodynamic data of the LiBH4 compound are reviewed and critically assessed. On the basis of literature data of heat capacity, heat of formation, temperature and enthalpy of phase transitions, a CALPHAD optimized Gibbs energy function is derived for the condensed phases i.e. orthorhombic and hexagonal solid phases and the liquid phase. Considering hydrogen as an ideal gas phase, the thermodynamics of decomposition reactions of LiBH4 is calculated, showing good agreement with existing experimental data. Highlights ▸ We assess the thermodynamic properties of the LiBH4 compound. ▸ We obtain the Gibbs Free Energy functions of the condensed phases. ▸ We analyze the possible thermal decomposition reactions of LiBH4. ▸ A thermodynamic database for LiBH4 was proposed.