Interatomic potential and elastic constants of rare-gas crystals under pressure

In previous papers, the authors have ab initio constructed a nonempirical pair interatomic potential of rare-gas crystals. It was constructed for the case of high pressures (strong compression). The equations of state are solved and the elastic constants responsible for the propagation of sound in strongly compressed crystals of rare gases are calculated in the next-nearest-neighbor approximation using the interatomic potential proposed by the authors. The results of calculations are in satisfactory agreement with the experimental data. The shear modulus B, is described somewhat less well. The last experiment data show that Cauchy relation is satisfied in krypton consequently the interatomic interaction in the rare-gas crystals has a central character. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.