Abstract
AbstractAn interionic lattice potential is developed on the basis of phonon‐pressure theory. This interionic potential is used to investigate the thermodynamic and thermoelastic properties of NaCN, KCN, and RbCN crystals. Thermal contribution is taken into account within the framework of HZ type short range overlap interactions, effective upto second neighbour ions. Cohesive energy and six distinct values of third order elastic constants (TOEC) for these crystals are calculated at both temperatures 0 and 300 K. Values of pressure and temperature derivatives of SOEC are also calculated corresponding to both temperatures. The results are discussed and compared with the available experimental data.
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