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The work has been performed by developing a model potential which
includes effects due to covalency, charge transfer due to outer
most electrons of the cation and zero point energy interactions.
The potential is used to derive expressions for second- and
third-order elastic constants (SOECs and TOECs), thermo-physical
properties and pressure derivatives of SOECs. The computed results
are capable to explain successfully the SOECs, Cauchy's discrepancy
in SOECs and their pressure derivatives, phase transition
pressures, volume collapse, and thermal properties. The present
results are close to experimental data and better than those
computed earlier by others. Present model potential can be used for
the similar properties of other compounds too.
The work has been performed by developing a model potential which
includes effects due to covalency, charge transfer due to outer
most electrons of the cation and zero point energy interactions.
The potential is used to derive expressions for second- and
third-order elastic constants (SOECs and TOECs), thermo-physical
properties and pressure derivatives of SOECs. The computed results
are capable to explain successfully the SOECs, Cauchy's discrepancy
in SOECs and their pressure derivatives, phase transition
pressures, volume collapse, and thermal properties. The present
results are close to experimental data and better than those
computed earlier by others. Present model potential can be used for
the similar properties of other compounds too.
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