Third-order elastic constants for alkali halide crystals from model potentials

Third-order elastic moduli and pressure derivatives or second-order elastic moduli are computed for all alkali halides, using four recent sets of model potentials. The results are compared with available experimental values. The first set due to Catlow et al. (1976, 1979) are shown to give the best overall fit to third-order elastic moduli but the potentials due to Sangster and Atwood (1978) are markedly superior in obtaining pressure derivatives of the second-order bulk and shear moduli.

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