Interatomic Forces and Crystal Energy of Alkali Hydrides

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Abstract
The approriateness of a large number of interatomic potentials is investigated to represent the behavior of alkali hydride crystals. The lack of crystal data does not permit a direct determination of the potential according to the conventional procedure. A method suggested earlier by Kachhava and Saxena has therefore been employed. Crystal energies have been computed on all the potentials and compared with the generated experimental values obtained on the basis of up‐to‐date thermal data. This study established a definite preference and superiority for the Born—Mayer and Hellmann potentials. These are almost equally adequate and we suggest their use for computing the other crystal properties of alkali hydrides.