Browsing Faculty of Natural and Agricultural Sciences by Subject "Density‐functional theory simulation"
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A density-functional theory approach to the separation of K2ZrF6 and K2HfF6 via fractional crystallization
(Wiley, 2011)Because of the low absorption cross-section for thermal neutrons of zirconium (Zr) as opposed to hafnium (Hf), Zr-metal must essentially be Hf-free (<100 ppm Hf) to be suitable for use in nuclear reactors. However, Zr and ...