Density functional pseudopotential calculation of the cohesive properties of disordered solid alloys of nontransition metals application to Zn—Cd

✍ Scribed by D. J. González; M. L. Zorita; J. A. Alonso; M. P. I≁iguez

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 353 KB
• Volume: 119
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221190218

✦ Synopsis

Abstract

A density functional pseudopotential method is used to calculate the heat of formation and the equilibrium volume of Zn~x~Cd~1—x~ as a function of the concentration x. Then an estimation of the free energy of formation is given and the results are used to explain the main features of the solid part of the phase diagram of this alloy. The influence of the form of the pseudopotential is studied by performing the calculations both with Ashcroft's and with Shaw's pseudopotentials.