A Reexamination of Diffraction Data on Zinc to Determine Anharmonic Components in the One-Particle-Potential Model

Abstract

A reexamination of three single‐temperature sets of X‐ray and neutron diffraction data on zinc is made in the framework of the one‐particle‐potential (OPP) model to determine anharmonic parameters of the potential. An appropriate OPP for the hexagonal metal zinc is V(u) = V0 + u2 (α20K20 + β00) + u3α33K33 + u4(α40K40 + β20K20 + γ00). The fourth order anharmonic parameters α40, β20 and γ00 are found to be not significantly different from zero. The third order parameter α33 is found to be barely significant with a value with standard error of (330 ± 200) eV nm−3. This is in disagreement with previous analyses on zinc, and reasons for this are discussed. Excellent agreement is found between two of the three data sets for refined values of the harmonic parameters, r.m.s. vibration amplitudes, and Debye temperatures.