Matches in SemOpenAlex for { <https://semopenalex.org/work/W2337752414> ?p ?o ?g. }
- W2337752414 endingPage "323" @default.
- W2337752414 startingPage "316" @default.
- W2337752414 abstract "Omega (ω) phase plays a crucial role in determining performance of numerous Zr- or Ti-based alloys, which necessitates a sound knowledge of its fundamental properties. Through first-principles calculations, the present study gives a detailed comparison of structural, elastic and electronic properties of two closely related omega phases, ω-Zr and Zr2Al. Despite the structural similarity, their elastic properties turn out to be remarkably different. Zr2Al possesses considerably higher elastic stiffness constants (except C33), single crystal Young's modulus (except along directions near those in the xy-plane and near the z axis), polycrystalline bulk and shear moduli, Vickers hardness and lower elastic anisotropy, demonstrating a pronounced strengthening effect of the ordered Al substitution for Zr. In addition, they have distinct 3D plots for crystal orientation dependence of Young's modulus, shear modulus and Poisson's ratio. We demonstrate that these 3D plots are not artificial results or technical mistakes and can be rationalized by simple mathematics. For example, whether the 3D plot of Young's modulus is ellipsoidal or not is determined by a proposed factor of (S11−S13−S44/2)/(S11+S33−2S13−S44). Based on Bader's theory of atoms in molecules, subsequent electron density topological analysis uncovers a clear electron density origin for the different elastic properties. The ordered Al substitution for Zr is found to not only change the overall electron density topology but also increase the bond directionality and decrease the bond anisotropy. Additionally, intriguing “banana bonds” are found in both phases. The present study is of significant importance for design of advanced Zr-based alloys associated with ω phase." @default.
- W2337752414 created "2016-06-24" @default.
- W2337752414 creator A5012745711 @default.
- W2337752414 creator A5030378238 @default.
- W2337752414 creator A5034444574 @default.
- W2337752414 creator A5046173951 @default.
- W2337752414 creator A5055433405 @default.
- W2337752414 creator A5057708985 @default.
- W2337752414 date "2016-03-01" @default.
- W2337752414 modified "2023-09-27" @default.
- W2337752414 title "Distinct electron density topologies and elastic properties of two similar omega phases: ω-Zr and Zr 2 Al" @default.
- W2337752414 cites W1507548583 @default.
- W2337752414 cites W1629290283 @default.
- W2337752414 cites W174823726 @default.
- W2337752414 cites W1963992426 @default.
- W2337752414 cites W1965621855 @default.
- W2337752414 cites W1968284500 @default.
- W2337752414 cites W1969051419 @default.
- W2337752414 cites W1970397232 @default.
- W2337752414 cites W1972032054 @default.
- W2337752414 cites W1973877981 @default.
- W2337752414 cites W1981368803 @default.
- W2337752414 cites W1984003326 @default.
- W2337752414 cites W1984359813 @default.
- W2337752414 cites W1986976534 @default.
- W2337752414 cites W1987259785 @default.
- W2337752414 cites W1988942935 @default.
- W2337752414 cites W1990425363 @default.
- W2337752414 cites W1993530295 @default.
- W2337752414 cites W1995514188 @default.
- W2337752414 cites W1996552062 @default.
- W2337752414 cites W1996700831 @default.
- W2337752414 cites W1999386841 @default.
- W2337752414 cites W2001930367 @default.
- W2337752414 cites W2005645171 @default.
- W2337752414 cites W2008376649 @default.
- W2337752414 cites W2009443929 @default.
- W2337752414 cites W2012301716 @default.
- W2337752414 cites W2013487298 @default.
- W2337752414 cites W2016202462 @default.
- W2337752414 cites W2020546551 @default.
- W2337752414 cites W2021075299 @default.
- W2337752414 cites W2027965587 @default.
- W2337752414 cites W2027976948 @default.
- W2337752414 cites W2030976617 @default.
- W2337752414 cites W2033149492 @default.
- W2337752414 cites W2033318548 @default.
- W2337752414 cites W2036113194 @default.
- W2337752414 cites W2037144141 @default.
- W2337752414 cites W2040367705 @default.
- W2337752414 cites W2043854581 @default.
- W2337752414 cites W2047668961 @default.
- W2337752414 cites W2058523970 @default.
- W2337752414 cites W2060615182 @default.
- W2337752414 cites W2061391285 @default.
- W2337752414 cites W2062705775 @default.
- W2337752414 cites W2067874265 @default.
- W2337752414 cites W2067984235 @default.
- W2337752414 cites W2069006277 @default.
- W2337752414 cites W2069047943 @default.
- W2337752414 cites W2073531811 @default.
- W2337752414 cites W2078321088 @default.
- W2337752414 cites W2078893042 @default.
- W2337752414 cites W2079686114 @default.
- W2337752414 cites W2080617967 @default.
- W2337752414 cites W2087119811 @default.
- W2337752414 cites W2087585288 @default.
- W2337752414 cites W2090005972 @default.
- W2337752414 cites W2093702659 @default.
- W2337752414 cites W2145432520 @default.
- W2337752414 cites W2153007638 @default.
- W2337752414 cites W2156878504 @default.
- W2337752414 cites W2163704778 @default.
- W2337752414 cites W2166244948 @default.
- W2337752414 cites W4233998925 @default.
- W2337752414 cites W73692178 @default.
- W2337752414 doi "https://doi.org/10.1016/j.jallcom.2015.11.114" @default.
- W2337752414 hasPublicationYear "2016" @default.
- W2337752414 type Work @default.
- W2337752414 sameAs 2337752414 @default.
- W2337752414 citedByCount "5" @default.
- W2337752414 countsByYear W23377524142018 @default.
- W2337752414 countsByYear W23377524142019 @default.
- W2337752414 countsByYear W23377524142022 @default.
- W2337752414 crossrefType "journal-article" @default.
- W2337752414 hasAuthorship W2337752414A5012745711 @default.
- W2337752414 hasAuthorship W2337752414A5030378238 @default.
- W2337752414 hasAuthorship W2337752414A5034444574 @default.
- W2337752414 hasAuthorship W2337752414A5046173951 @default.
- W2337752414 hasAuthorship W2337752414A5055433405 @default.
- W2337752414 hasAuthorship W2337752414A5057708985 @default.
- W2337752414 hasConcept C120665830 @default.
- W2337752414 hasConcept C121332964 @default.
- W2337752414 hasConcept C147597530 @default.
- W2337752414 hasConcept C152365726 @default.
- W2337752414 hasConcept C159985019 @default.
- W2337752414 hasConcept C185592680 @default.
- W2337752414 hasConcept C192562407 @default.