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- W2365233713 abstract "Abstract Five potentially superhard WB x polymorphs: hP10 -P6 3 /mmc-WB 4 , hP16 -P6 3 /mmc-WB 3 , h R 24 - R 3 ¯ m-WB 3 , hP6 -P6 3 /mmc-WB 2 and oP6 -Pmmn-WB 2 were thoroughly analyzed within the framework of First Principles Density Functional Theory from the structural, mechanical and optical properties point of view. None of the analyzed polymorphs have a hardness greater than 40 GPa, for the hardest one hP6 -P6 3 /mmc-WB 2 , H v = 39 GPa. The most stable WB x polymorph is oP6 -Pmmn-WB 2 with the lowest cohesive energy E coh = −8.299 eV/Atom. Due to our knowledge, the optical properties of WB 2 and cohesive energy of tungsten borides were presented for the first time. The best optical properties for Pulsed Laser Ablation possess hP6 -P6 3 /mmc-WB 2 with the lowest reflectivity 0.343 for 355 nm laser radiation." @default.
- W2365233713 created "2016-06-24" @default.
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- W2365233713 date "2016-08-01" @default.
- W2365233713 modified "2023-09-24" @default.
- W2365233713 title "Structural, mechanical and optical properties of potentially superhard WBx polymorphs from first principles calculations" @default.
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- W2365233713 doi "https://doi.org/10.1016/j.matchemphys.2016.05.014" @default.
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