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Methods and information



Drop down boxes


The element drop down boxes list the alloy constituent by their chemical symbols.


The Structure drop down box lists the crystal stuctures by Strukturbericht symbols.

Result Table

Alloy name:

Chemical composition of the alloy unit cell.


Strukturbericht symbol of the alloy crystal structure.

Heat of formation:

The heat of formation of a particular alloy is calculated as the total energy of the alloy at its calculated equilibrium volume minus the total energy of all the constituentsin their calculated ground states, i.e., volume and crystal structure. The results for three exchange-correlation functionals are presented in [eV/atom].

Total Energy Calculations

Ab initio calculations:

The total energy calculations have been performed by means of density functional theory employing three different exchange-correlation functionals: the local density approximation (LDA), the generalized gradient approximation (GGA), and the linear airy gas approximation (LAG).

The efective one-electron problem was solved by means of the exact muffin-tin orbitals method (EMTO) including the full charge density technique (FCD).

Copyright (C) 2004: Hans L. Skriver