Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.
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General expression for the energy and the equation of state for polycrystalline solids
Semi-empirical analytical expressions for energy and EOS of polycrystalline solids are proposed and shown to match DFT results for many compounds up to 300 GPa at accuracy comparable to Birch-Murnaghan.