Cellular density functional theory of the heat of formation of disordered simple alloys

✍ Scribed by D. J. González; J. A. Alonso; M. P. Iñiguez

• Book ID: 104546898
• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 494 KB
• Volume: 114
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221140224

✦ Synopsis

Abstract

A cellular model is used to calculate the heat of formation in disordered solid Mg~x~Ca~1—x~ alloys. The computations of the electron density and the energy are performed by the density functional formalism. The influence of the cell‐partitioning is analyzed. Neutral atomic spheres are the most convenient type of atomic cells for completely disordered alloys because an optimum number of physically satisfactory matching conditions can be imposed at the surface of the neutral atomic cells.