XVII-ICSMV

NUMERICAL APPROXIMATIONS FOR THE MADELUNG CONSTANTS AND THE BINDING ENERGIES FOR CRYSTAL LATTICES FCC, BCC AND HCP

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Poster Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Jorge Luis Medrano Mendieta (Universidad Autónoma de Coahuila)

Description

The Madelung constant is a geometric quantity related to the electrostatic potential energy of a crystal. It is the sum of all the ionic interactions in the lattice based on the three dimensional positions of the ions and takes into account the distance and charge of each ion. The Madelung constant is important in understanding the properties and behavior of crystals. In this work, a code which calculate the Madelung constant was implemented using Phyton as language programming. The code was implemented for structures like NaCl and CsCI. The methodology is based on concepts of crystallography and solid state which were implemented in the Phyton code. The calculations of the Madelung constant depend on the number of terms in the series. The calculations were performed using a N from 1 to 120. The constant Madelung value, is agree with values in the literature.

This work was supported by

Does not apply

Reference

McKelvy, J. P. (1993). Solid state physics for engineering and material science. Krieger Publishing Company.