Ab initio study of thermodynamics and structure of Ta-X (X=Cr, Fe, W) C14 Laves phases
| Authors | |
|---|---|
| Year of publication | 2006 |
| Type | Article in Proceedings |
| Conference | Psi-k/COST Workshop on Multiscale modeling of extended defects and phase transformations at material interfaces |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Phase stability; Laves phase; tantalum |
| Description | The structural and energetic properties of various configurations of the C14 Laves phases (X2X, X2Ta, Ta2X and Ta2Ta) were studied by ab initio theory. All our calculations were based on the equilibrium structural parameters (such as lattice and internal ones) which is of crucial importance as most of the structures studied are hypothetical and their parameters cannot be obtained by experiments. On the basis of our results, we were able to estimate the total energies of formation of the studied configurations. Using these results, we can reproduce the experimentally found stability of Cr2Ta and Fe2Ta. From the performed structural analysis, it is straightforward that the structural properties of the Laves phases significantly depend on both, the concentration of the tantalum and the kind of the other component X. |
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