Matches in SemOpenAlex for { <https://semopenalex.org/work/W4296126543> ?p ?o ?g. }
- W4296126543 endingPage "116104" @default.
- W4296126543 startingPage "116104" @default.
- W4296126543 abstract "The recent discovery of the novel boron-framework in boron-rich metal borides with complex structures and intriguing features under high pressure has stimulated the search into the unique boron-network in the metal monoborides or boron-deficient metal borides at high pressure. Herein, based on the particle swarm optimization algorithm combined with first-principles calculations, we thoroughly explored the structural evolution and properties of TiB up to 200 GPa. This material undergoes a pressure-induced phase transition of Pnma → Cmcm → Pmmm . Besides of two known phases Pnma and Cmcm , an unexpected orthorhombic Pmmm structure was predicted to be energetically favored in the pressure range of 110.88–200 GPa. Intriguingly, the B covalent network eventually evolved from a one-dimensional zigzag chain in Pnma -TiB and Cmcm -TiB to a graphene-like B-sheet in Pmmm -TiB. On the basis of the microscopic hardness model, the calculated hardness ( H v ) values of Pnma at 1 atm, Cmcm at 100 GPa, and Pmmm at 140 GPa are 36.81 GPa, 25.17 GPa, and 15.36 GPa, respectively. Remarkably, analyses of the density of states, electron localization function and the crystal orbital Hamilton population (COHP) exhibit that the bonding nature in the three TiB structures can be considered as a combination of the B–B and Ti–B covalent interactions. Moreover, the high hardness and excellent mechanical properties of the three TiB polymorphs can be ascribed to the strong B–B and Ti–B covalent bonds." @default.
- W4296126543 created "2022-09-17" @default.
- W4296126543 creator A5007502008 @default.
- W4296126543 creator A5018898502 @default.
- W4296126543 creator A5024497274 @default.
- W4296126543 creator A5030641434 @default.
- W4296126543 creator A5033027398 @default.
- W4296126543 creator A5035248224 @default.
- W4296126543 creator A5079120052 @default.
- W4296126543 creator A5081615766 @default.
- W4296126543 date "2022-11-01" @default.
- W4296126543 modified "2023-10-11" @default.
- W4296126543 title "Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride" @default.
- W4296126543 cites W1965625453 @default.
- W4296126543 cites W1975521355 @default.
- W4296126543 cites W1978284003 @default.
- W4296126543 cites W1979544533 @default.
- W4296126543 cites W1981368803 @default.
- W4296126543 cites W1981808447 @default.
- W4296126543 cites W1982133696 @default.
- W4296126543 cites W1984003326 @default.
- W4296126543 cites W1990425363 @default.
- W4296126543 cites W1991209480 @default.
- W4296126543 cites W1991432121 @default.
- W4296126543 cites W2001279659 @default.
- W4296126543 cites W2006102096 @default.
- W4296126543 cites W2010224315 @default.
- W4296126543 cites W2020411722 @default.
- W4296126543 cites W2022085321 @default.
- W4296126543 cites W2036113194 @default.
- W4296126543 cites W2041278687 @default.
- W4296126543 cites W2055550757 @default.
- W4296126543 cites W2057267640 @default.
- W4296126543 cites W2058471563 @default.
- W4296126543 cites W2065586875 @default.
- W4296126543 cites W2073531811 @default.
- W4296126543 cites W2073909036 @default.
- W4296126543 cites W2077028240 @default.
- W4296126543 cites W2077451629 @default.
- W4296126543 cites W2078710135 @default.
- W4296126543 cites W2083222334 @default.
- W4296126543 cites W2088043604 @default.
- W4296126543 cites W2093914988 @default.
- W4296126543 cites W2095183394 @default.
- W4296126543 cites W2133927870 @default.
- W4296126543 cites W2157677186 @default.
- W4296126543 cites W2163704778 @default.
- W4296126543 cites W2174058073 @default.
- W4296126543 cites W2261040031 @default.
- W4296126543 cites W2282942319 @default.
- W4296126543 cites W2318505680 @default.
- W4296126543 cites W2318715444 @default.
- W4296126543 cites W2401042841 @default.
- W4296126543 cites W2522345579 @default.
- W4296126543 cites W2549425694 @default.
- W4296126543 cites W2806883463 @default.
- W4296126543 cites W2901771050 @default.
- W4296126543 cites W2953394668 @default.
- W4296126543 cites W2969830742 @default.
- W4296126543 cites W2994136936 @default.
- W4296126543 cites W3005728438 @default.
- W4296126543 cites W3026917453 @default.
- W4296126543 cites W3029682199 @default.
- W4296126543 cites W3033292115 @default.
- W4296126543 cites W3035690832 @default.
- W4296126543 cites W3035708825 @default.
- W4296126543 cites W3048278306 @default.
- W4296126543 cites W3085974557 @default.
- W4296126543 cites W3096939725 @default.
- W4296126543 cites W3106696092 @default.
- W4296126543 cites W3124270937 @default.
- W4296126543 cites W3135893080 @default.
- W4296126543 cites W3176499723 @default.
- W4296126543 cites W4205596563 @default.
- W4296126543 cites W4206210086 @default.
- W4296126543 cites W4220752062 @default.
- W4296126543 cites W4221036687 @default.
- W4296126543 cites W4223470463 @default.
- W4296126543 cites W4224223568 @default.
- W4296126543 cites W4225809687 @default.
- W4296126543 cites W4229002141 @default.
- W4296126543 cites W4249214970 @default.
- W4296126543 cites W4249740846 @default.
- W4296126543 cites W4256279197 @default.
- W4296126543 cites W4281640428 @default.
- W4296126543 cites W4281729000 @default.
- W4296126543 cites W4283318155 @default.
- W4296126543 cites W4285089860 @default.
- W4296126543 cites W4289781015 @default.
- W4296126543 doi "https://doi.org/10.1088/1674-1056/ac9222" @default.
- W4296126543 hasPublicationYear "2022" @default.
- W4296126543 type Work @default.
- W4296126543 citedByCount "3" @default.
- W4296126543 countsByYear W42961265432022 @default.
- W4296126543 countsByYear W42961265432023 @default.
- W4296126543 crossrefType "journal-article" @default.
- W4296126543 hasAuthorship W4296126543A5007502008 @default.
- W4296126543 hasAuthorship W4296126543A5018898502 @default.