| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1593246 | Solid State Communications | 2011 | 4 Pages |
Abstract
The crystal and electronic structures, and the thermodynamic properties of Ti6Si2B and Ti6Ge2B ternary compounds with Fe2P-type structure have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The enthalpies of formation at T=0K of Ti6Si2B and Ti6Ge2B are −62.5 and −59.9 kJ/mol of atoms, respectively. The total electronic densities of states have been computed.
► The stability of the ternary compounds Ti6Si2B and Ti6Ge2B with Fe2P-type structure is confirmed. ► The environment of each atom and the density of states in C22-Ti6Si2B are studied. ► The enthalpies of formation of C22-Ti6Si2B and C22-Ti6Ge2B are predicted.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Catherine Colinet, Jean-Claude Tedenac,