@article{fdi:010063735,
  title = {{R}educed partition function ratios of iron and oxygen in goethite},
  author = {{B}lanchard, {M}. and {D}auphas, {N}. and {H}u, {M}. {Y}. and {R}oskosz, {M}. and {A}lp, {E}. {E}. and {G}olden, {D}. {C}. and {S}io, {C}. {K}. and {T}issot, {F}. {L}. {H}. and {Z}hao, {J}. and {G}ao, {L}. and {M}orris, {R}. {V}. and {F}ornace, {M}. and {F}loris, {A}. and {L}azzeri, {M}. and {B}alan, {E}tienne},
  editor = {},
  language = {{ENG}},
  abstract = {{F}irst-principles calculations based on the density functional theory ({DFT}) with or without the addition of a {H}ubbard {U} correction, are performed on goethite in order to determine the iron and oxygen reduced partition function ratios (beta-factors). {T}he calculated iron phonon density of states (p{DOS}), force constant and beta-factor are compared with reevaluated experimental beta-factors obtained from {N}uclear {R}esonant {I}nelastic {X}-ray {S}cattering ({NRIXS}) measurements. {T}he reappraisal of old experimental data is motivated by the erroneous previous interpretation of the low- and high-energy ends of the {NRIXS} spectrum of goethite and jarosite samples ({D}auphas et al., 2012). {H}ere the {NRIXS} data are analyzed using the {S}ci{P}hon software that corrects for non-constant baseline. {N}ew {NRIXS} measurements also demonstrate the reproducibility of the results. {U}nlike for hematite and pyrite, a significant discrepancy remains between {DFT}, {NRIXS} and the existing {M}ossbauer-derived data. {C}alculations suggest a slight overestimation of the {NRIXS} signal possibly related to the baseline definition. {T}he intrinsic features of the samples studied by {NRIXS} and {M}ossbauer spectroscopy may also contribute to the discrepancy (e. g., internal structural and/or chemical defects, microstructure, surface contribution). {A}s for oxygen, {DFT} results indicate that goethite and hematite have similar beta-factors, which suggests almost no fractionation between the two minerals at equilibrium.},
  keywords = {},
  booktitle = {},
  journal = {{G}eochimica et {C}osmochimica {A}cta},
  volume = {151},
  numero = {},
  pages = {19--33},
  ISSN = {0016-7037},
  year = {2015},
  DOI = {10.1016/j.gca.2014.12.006},
  URL = {https://www.documentation.ird.fr/hor/fdi:010063735},
}