| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1559059 | Calphad | 2011 | 5 Pages |
Abstract
The formation energy of the D8mD8m- Ti5Sn2Si compound is calculated employing electronic density-functional theory (DFT) using pseudopotentials constructed by the projector augmented waves (PAW) method in the generalized gradient (GGA) approximation for the exchange and correlation energy. The D8mD8m- Ti5Sn2Si compound is stable and the calculated lattice parameters are in good agreement with the experimental values.
► Ab-initio calculations confirm the stability of the ternary D8mD8m- Ti5Sn2Si compound. ► The environment of each atom and the density of states in D8mD8m- Ti5Sn2Si are discussed. ► The enthalpy of formation of D8mD8m- Ti5Sn2Si is predicted.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Catherine Colinet, Jean-Claude Tedenac,