Crystallographic resources

DebyeFit

Entered: Mon Sep 17 2018

Operating systems: MS Windows

Type: Binary; Source

Languages: Fortran

Distribution: Free for academic use

Application fields: Characterization; Modelling; Structure

Bibliography: A. P. Dudka, N. B. Bolotina, O. N. Khrykina Submited to JAC

Description: DebyeFit is a tool to calculate the Debye or Einstein characteristic temperature of thermal vibrations in crystals from the equivalent atomic displacement parameters (ADPs) of any atom at user’s option that have been obtained at several temperatures. The ADP values are separated into static and dynamic components to get a best fit to the model Debye / Einstein curve. Calculations are based on the Debye, Einstein or mixed model at user’s option. An additional term is first added to the equations to account a possible static disorder. Nonlinear least-square technique is used to refine parameters of the model curve for the set of ADPs observed in the various-temperature structural study. The program provides a good fit up to 0.5 – 2% between the theoretical and observed ADP values. It is quite possible that the best dependence is first achieved within the framework of the Debye or Einstein models between ADPs obtained at different temperatures owing to a simple modification of the formalism

References: https://yadi.sk/d/LfB_MUtx6InoLg



Last updated: 15 Oct 2021