Matches in SemOpenAlex for { <https://semopenalex.org/work/W2463725098> ?p ?o ?g. }
- W2463725098 endingPage "7040" @default.
- W2463725098 startingPage "7033" @default.
- W2463725098 abstract "On the basis of the first-principles techniques, we perform the structure prediction for MoB2. Accordingly, a new ground-state crystal structure WB2 (P63/mmc, 2 fu/cell) is uncovered. The experimental synthesized rhombohedral R3̅m and hexagonal AlB2, as well as theoretical predicted RuB2 structures, are no longer the most favorite structures. By analyzing the elastic constants, formation enthalpies, and phonon dispersion, we find that the WB2 phase is thermodynamically and mechanically stable. The high bulk modulus B, shear modulus G, low Poisson's ratio ν, and small B/G ratio are benefit to its low compressibility. When the pressure is 10 GPa, a phase transition is observed between the WB2-MoB2 and the rhombohedral R3̅m MoB2 phases. By analyzing the density of states and electron density, we find that the strong covalent is formed in MoB2 compounds, which contributes a great deal to its low compressibility. Furthermore, the low compressibility is also correlated with the local buckled structure." @default.
- W2463725098 created "2016-07-22" @default.
- W2463725098 creator A5006071563 @default.
- W2463725098 creator A5016159488 @default.
- W2463725098 creator A5018742976 @default.
- W2463725098 creator A5029955504 @default.
- W2463725098 creator A5057911611 @default.
- W2463725098 creator A5072918787 @default.
- W2463725098 creator A5079215260 @default.
- W2463725098 date "2016-07-07" @default.
- W2463725098 modified "2023-10-14" @default.
- W2463725098 title "Crystal Structures, Stabilities, Electronic Properties, and Hardness of MoB<sub>2</sub>: First-Principles Calculations" @default.
- W2463725098 cites W1585512665 @default.
- W2463725098 cites W1679602065 @default.
- W2463725098 cites W1965875614 @default.
- W2463725098 cites W1966812933 @default.
- W2463725098 cites W1967799270 @default.
- W2463725098 cites W1972608437 @default.
- W2463725098 cites W1973450928 @default.
- W2463725098 cites W1975521355 @default.
- W2463725098 cites W1976101738 @default.
- W2463725098 cites W1977285439 @default.
- W2463725098 cites W1981368803 @default.
- W2463725098 cites W1984003326 @default.
- W2463725098 cites W1987716785 @default.
- W2463725098 cites W1990425363 @default.
- W2463725098 cites W1991402715 @default.
- W2463725098 cites W2003615719 @default.
- W2463725098 cites W2003975206 @default.
- W2463725098 cites W2005852006 @default.
- W2463725098 cites W2006562192 @default.
- W2463725098 cites W2014093258 @default.
- W2463725098 cites W2016998078 @default.
- W2463725098 cites W2017999312 @default.
- W2463725098 cites W2019176216 @default.
- W2463725098 cites W2025420746 @default.
- W2463725098 cites W2027401097 @default.
- W2463725098 cites W2027984366 @default.
- W2463725098 cites W2028506577 @default.
- W2463725098 cites W2036082477 @default.
- W2463725098 cites W2036113194 @default.
- W2463725098 cites W2037003753 @default.
- W2463725098 cites W2041278687 @default.
- W2463725098 cites W2046671525 @default.
- W2463725098 cites W2048086969 @default.
- W2463725098 cites W2050099090 @default.
- W2463725098 cites W2055894530 @default.
- W2463725098 cites W2056782585 @default.
- W2463725098 cites W2058545965 @default.
- W2463725098 cites W2065514365 @default.
- W2463725098 cites W2076270822 @default.
- W2463725098 cites W2077451629 @default.
- W2463725098 cites W2081178672 @default.
- W2463725098 cites W2083079802 @default.
- W2463725098 cites W2084561963 @default.
- W2463725098 cites W2087585288 @default.
- W2463725098 cites W2088929500 @default.
- W2463725098 cites W2093735141 @default.
- W2463725098 cites W2101598130 @default.
- W2463725098 cites W2124861747 @default.
- W2463725098 cites W2135425258 @default.
- W2463725098 cites W2139103573 @default.
- W2463725098 cites W2148816660 @default.
- W2463725098 cites W2148975754 @default.
- W2463725098 cites W2152582037 @default.
- W2463725098 cites W2153703866 @default.
- W2463725098 cites W2158299879 @default.
- W2463725098 cites W2163704778 @default.
- W2463725098 cites W2328014803 @default.
- W2463725098 cites W2328018704 @default.
- W2463725098 cites W2338698659 @default.
- W2463725098 cites W2342744551 @default.
- W2463725098 cites W2950459933 @default.
- W2463725098 cites W4236539386 @default.
- W2463725098 doi "https://doi.org/10.1021/acs.inorgchem.6b00899" @default.
- W2463725098 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27387577" @default.
- W2463725098 hasPublicationYear "2016" @default.
- W2463725098 type Work @default.
- W2463725098 sameAs 2463725098 @default.
- W2463725098 citedByCount "34" @default.
- W2463725098 countsByYear W24637250982017 @default.
- W2463725098 countsByYear W24637250982018 @default.
- W2463725098 countsByYear W24637250982019 @default.
- W2463725098 countsByYear W24637250982020 @default.
- W2463725098 countsByYear W24637250982021 @default.
- W2463725098 countsByYear W24637250982022 @default.
- W2463725098 countsByYear W24637250982023 @default.
- W2463725098 crossrefType "journal-article" @default.
- W2463725098 hasAuthorship W2463725098A5006071563 @default.
- W2463725098 hasAuthorship W2463725098A5016159488 @default.
- W2463725098 hasAuthorship W2463725098A5018742976 @default.
- W2463725098 hasAuthorship W2463725098A5029955504 @default.
- W2463725098 hasAuthorship W2463725098A5057911611 @default.
- W2463725098 hasAuthorship W2463725098A5072918787 @default.
- W2463725098 hasAuthorship W2463725098A5079215260 @default.
- W2463725098 hasConcept C115624301 @default.
- W2463725098 hasConcept C121332964 @default.
- W2463725098 hasConcept C128765274 @default.