Peer-reviewed
Structural, mechanical, optical, thermodynamical and phonon properties of stable ReB2 polymorphs from density functional calculations
Three mechanically and dynamically stable polymorphs of rhenium diboride (ReB2) (space group: P63/mmc, No: 194), (space group: R-3m, No: 166) and (space group: Pmmn, No: 59) were thoroughly analysed within the framework of Density Functional Theory from the structural, mechanical, optical, thermodynamical and phonon properties point of view. The calculated hardness of rhombohedral structure suggests that it can be even harder than well known hexagonal ReB2.
• Three analyzed polymorphs of ReB2 are mechanically and dynamically stable. • The most stable thermodynamically structure is ReB2(P63/mmc) before ReB2(R-3m) and ReB2(Pmmn). • Estimated hardness for ReB2(R-3m) polymorph is higher than for ReB2(P63/mmc), i.e 41.7 GPa and 40.6 GPa, respectively. • Optical properties for all analyzed polymorphs of ReB2 do not show qualitative differences
• Three analyzed polymorphs of ReB2 are mechanically and dynamically stable. • The most stable thermodynamically structure is ReB2(P63/mmc) before ReB2(R-3m) and ReB2(Pmmn). • Estimated hardness for ReB2(R-3m) polymorph is higher than for ReB2(P63/mmc), i.e 41.7 GPa and 40.6 GPa, respectively. • Optical properties for all analyzed polymorphs of ReB2 do not show qualitative differences
Article, 2016