Publication details
Ab initio calculations of the Cr-based Laves phases
| Authors | |
|---|---|
| Year of publication | 2006 |
| Type | Article in Proceedings |
| Conference | DFTEM 2006 Conference |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | ab initio;Laves phase;cromium-based |
| Description | The structural and energetic properties of various configurations of the C14 Laves phases (A2A, A2Cr, Cr2A and Cr2Cr) were studied by ab initio theory. We concentrated on the structures containing chromium because their better thermodynamic description is needed for the two-sublattice model (A,B)2(A,B) in the CALPHAD modelling and phase-diagram calculations. Our study was done by means of the pseudopotential VASP and the WIEN97 code. 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. |
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