Fig. 5: Results of DFT calculations exploring hydride polymorph stability.
From: Synthesis of high-entropy hydride from the cantor alloy (fcc–CoCrFeNiMn) at extreme conditions
Pressure dependence of the computed formation energy difference of the hcp- and fcc-structured octahedral hydrides. Calculations performed for the case of 0 K emphasize stability of fcc over hcp. Inset shows a sketch of fcc-hydride with metal and hydrogen atoms indicated. We use the red octahedron to highlight a single octahedral site.
