Fig. 5: Bonding analysis of the 4e metal. | Nature Communications

Fig. 5: Bonding analysis of the 4e metal.

From: Miscible chemical ordering in Ti-Cr-Mo quinary system by solid solution of Mo2Ti2AlC3 and Cr2.5Ti1.5AlC3 o-MAXs

Fig. 5

a Schematic illustration of the coordination environments of Cr(1) atom at 4e site with an adjacent Mo(4) atom. b–e Negative average crystal orbital Hamilton population (−COHP) and integrated −COHP curves (−ICOHP) of (b) Cr-C(4 f) bonds in Mo1Cr1 and Cr2Ti2AlC3, (c) Mo-C(4 f) bonds in Mo1Cr1 and Mo2Ti2AlC3, (d) Cr-Al bonds in Mo1Cr1 and Cr2Ti2AlC3, (e) Mo-Al bonds in Mo1Cr1 and Mo2Ti2AlC3. The −COHP curves of each bond are colored in red and blue, whereas the −ICOHP curves are colored in green and orange. Solid and dash lines represent the α and β spin, respectively. Source data are provided as a Source Data file.

Back to article page