Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079322984> ?p ?o ?g. }
- W2079322984 endingPage "3962" @default.
- W2079322984 startingPage "3948" @default.
- W2079322984 abstract "A series of hematite structures containing various amounts of aluminum and hydroxyl groups was modeled using first-principles methods based on the density functional theory. Evolution of the lattice parameters was quantified as a function of Al and H concentrations. The a and c lattice parameters decrease with the aluminum content and increase with the water content. This allows explaining experimental data reported for synthetic hematites, in particular the observed deviation from the Vegard’s rule. Investigation of several hydroxyl configurations associated with cationic vacancies suggests that the speciation of water also significantly affects the hematite structure. The 57Fe and 18O reduced partition functions (β-factor) were determined. Results show a linear dependence of the iron and oxygen β-factors on the aluminum content. An incorporation of 18 mole % Al2O3 in hematite would increase the iron β-factor of about 0.6‰ and the oxygen β-factor of about 5.5‰ at 0 °C. This effect is sufficiently large to be measurable and to affect the interpretation of natural isotopic compositions. On the other hand, the effect of water is found to be negligible for the hydroxyl configuration investigated." @default.
- W2079322984 created "2016-06-24" @default.
- W2079322984 creator A5005697092 @default.
- W2079322984 creator A5016696647 @default.
- W2079322984 creator A5019966876 @default.
- W2079322984 creator A5041206946 @default.
- W2079322984 date "2010-07-01" @default.
- W2079322984 modified "2023-10-14" @default.
- W2079322984 title "First-principles study of the structural and isotopic properties of Al- and OH-bearing hematite" @default.
- W2079322984 cites W1580272938 @default.
- W2079322984 cites W1587790345 @default.
- W2079322984 cites W1966456250 @default.
- W2079322984 cites W1970487134 @default.
- W2079322984 cites W1978052340 @default.
- W2079322984 cites W1981368803 @default.
- W2079322984 cites W1987414787 @default.
- W2079322984 cites W1994701087 @default.
- W2079322984 cites W1998417200 @default.
- W2079322984 cites W1999814102 @default.
- W2079322984 cites W2004100032 @default.
- W2079322984 cites W2009003389 @default.
- W2079322984 cites W2009888423 @default.
- W2079322984 cites W2010011374 @default.
- W2079322984 cites W2012765324 @default.
- W2079322984 cites W2014027469 @default.
- W2079322984 cites W2014360877 @default.
- W2079322984 cites W2016831145 @default.
- W2079322984 cites W2018120826 @default.
- W2079322984 cites W2019009147 @default.
- W2079322984 cites W2028985900 @default.
- W2079322984 cites W2031665411 @default.
- W2079322984 cites W2033431655 @default.
- W2079322984 cites W2036113194 @default.
- W2079322984 cites W2036549191 @default.
- W2079322984 cites W2038232174 @default.
- W2079322984 cites W2039798280 @default.
- W2079322984 cites W2043691039 @default.
- W2079322984 cites W2048033628 @default.
- W2079322984 cites W2051026246 @default.
- W2079322984 cites W2060569453 @default.
- W2079322984 cites W2062633464 @default.
- W2079322984 cites W2063245966 @default.
- W2079322984 cites W2063721379 @default.
- W2079322984 cites W2064179329 @default.
- W2079322984 cites W2066001775 @default.
- W2079322984 cites W2070393246 @default.
- W2079322984 cites W2070986236 @default.
- W2079322984 cites W2085234246 @default.
- W2079322984 cites W2088112081 @default.
- W2079322984 cites W2091275764 @default.
- W2079322984 cites W2091601396 @default.
- W2079322984 cites W2109410203 @default.
- W2079322984 cites W2117994991 @default.
- W2079322984 cites W2120145199 @default.
- W2079322984 cites W2130723340 @default.
- W2079322984 cites W2144902994 @default.
- W2079322984 cites W2147577384 @default.
- W2079322984 cites W2153842239 @default.
- W2079322984 cites W2163858301 @default.
- W2079322984 cites W2169641074 @default.
- W2079322984 cites W2179323784 @default.
- W2079322984 cites W2271135658 @default.
- W2079322984 cites W2325370516 @default.
- W2079322984 cites W4252292947 @default.
- W2079322984 doi "https://doi.org/10.1016/j.gca.2010.04.018" @default.
- W2079322984 hasPublicationYear "2010" @default.
- W2079322984 type Work @default.
- W2079322984 sameAs 2079322984 @default.
- W2079322984 citedByCount "27" @default.
- W2079322984 countsByYear W20793229842012 @default.
- W2079322984 countsByYear W20793229842013 @default.
- W2079322984 countsByYear W20793229842014 @default.
- W2079322984 countsByYear W20793229842015 @default.
- W2079322984 countsByYear W20793229842016 @default.
- W2079322984 countsByYear W20793229842017 @default.
- W2079322984 countsByYear W20793229842018 @default.
- W2079322984 countsByYear W20793229842019 @default.
- W2079322984 countsByYear W20793229842020 @default.
- W2079322984 countsByYear W20793229842021 @default.
- W2079322984 countsByYear W20793229842022 @default.
- W2079322984 countsByYear W20793229842023 @default.
- W2079322984 crossrefType "journal-article" @default.
- W2079322984 hasAuthorship W2079322984A5005697092 @default.
- W2079322984 hasAuthorship W2079322984A5016696647 @default.
- W2079322984 hasAuthorship W2079322984A5019966876 @default.
- W2079322984 hasAuthorship W2079322984A5041206946 @default.
- W2079322984 hasConcept C107872376 @default.
- W2079322984 hasConcept C113196181 @default.
- W2079322984 hasConcept C147597530 @default.
- W2079322984 hasConcept C152365726 @default.
- W2079322984 hasConcept C178790620 @default.
- W2079322984 hasConcept C179104552 @default.
- W2079322984 hasConcept C183882617 @default.
- W2079322984 hasConcept C185592680 @default.
- W2079322984 hasConcept C192552737 @default.
- W2079322984 hasConcept C199289684 @default.
- W2079322984 hasConcept C2779131772 @default.
- W2079322984 hasConcept C513153333 @default.