Non-Stoichiometry and Calphad Modeling of Frank-Kasper Phases
Open Access
- 10 September 2012
- journal article
- review article
- Published by MDPI AG in Applied Sciences
- Vol. 2 (3), 669-681
- https://doi.org/10.3390/app2030669
Abstract
One of the many singularities of Frank-Kasper phases is their ability to accommodate extremely large composition ranges by atom mixing on the different sites of the crystal structures. This phenomenon will be reviewed in the present paper with special emphasis on the experimental demonstration of this phenomenon, the theoretical calculation of disordered structures and the modeling of these phases.Keywords
This publication has 56 references indexed in Scilit:
- Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo–Ni–Re σ PhaseInorganic Chemistry, 2012
- Ab initio ternary -phase diagram: The Cr–Mo–Re systemCalphad, 2010
- First principles calculations of the σ and χ phases in the Mo–Re and W–Re systemsJournal of Physics: Condensed Matter, 2009
- Crystal chemistry and Calphad modelling of the χ phaseProgress in Materials Science, 2009
- Assessment of the niobium–nickel systemCalphad, 2004
- Site occupancy in the Re-W sigma phasePhysical Review B, 2001
- Site Occupation Reversal in thePhasePhysical Review Letters, 1995
- Linear methods in band theoryPhysical Review B, 1975
- The crystal structure of β-tantalumActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1973
- A Theory of Cooperative PhenomenaPhysical Review B, 1951