2010
DOI: 10.1016/j.gca.2010.03.014
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A first principles study of the distribution of iron in sphalerite

Abstract: Abstract.Quantum mechanical techniques, based on density functional theory, have been used to study the distribution of iron impurities in sphalerite (ZnS) at compositions ranging from 3.125 to 12.5 mol% FeS. Our results show that iron is most easily incorporated by direct substitution onto the zinc site and that energies for solution reactions involving FeS are exothermic when the system is zinc deficient. Furthermore, there appears to be a small driving force for the formation of bound Fe-Fe pairs at low iro… Show more

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Cited by 47 publications
(13 citation statements)
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“…The strong anti-correlation between Zn and Fe (R 2 = −0.96; Figure 9b) in our data support specific studies on trace element incorporation in sphalerite [6,8,51,52], which is suggestive of a direct substitution of divalent cations as Zn 2+ ↔Fe 2+ (Figure 8c). Moreover, Figure 10 shows that the strong negative correlation is observed among (Cd + In + Sn + Sb + Fe + Mn + Cu + Ga + Ge + Ag + Co) and Zn (R 2 = −0.94), which suggests that those trace elements (Cd, In, Sn, Sb, Fe, Mn, Cu, Ga, Ge, Ag and Co) mainly exist in the form of isomorphism in sphalerite that is thought to be involved in the mechanism of their enrichment in sphalerite [4,5,53,54].…”
Section: Trace Element Substitution Mechanismsupporting
confidence: 90%
“…The strong anti-correlation between Zn and Fe (R 2 = −0.96; Figure 9b) in our data support specific studies on trace element incorporation in sphalerite [6,8,51,52], which is suggestive of a direct substitution of divalent cations as Zn 2+ ↔Fe 2+ (Figure 8c). Moreover, Figure 10 shows that the strong negative correlation is observed among (Cd + In + Sn + Sb + Fe + Mn + Cu + Ga + Ge + Ag + Co) and Zn (R 2 = −0.94), which suggests that those trace elements (Cd, In, Sn, Sb, Fe, Mn, Cu, Ga, Ge, Ag and Co) mainly exist in the form of isomorphism in sphalerite that is thought to be involved in the mechanism of their enrichment in sphalerite [4,5,53,54].…”
Section: Trace Element Substitution Mechanismsupporting
confidence: 90%
“…Zn‐sulfides, Zn‐carbonates/oxides, and Fe‐sulfides occur as subhedral crystals and partly corroded angular fragments, corresponding to sphalerite, smithsonite, and pyrite, respectively. Zn‐sulfides contain minor Fe, Cu, and Cd, which are common substitutes for Zn in geogenic sphalerite . A possible source of Cu in sphalerite is also Cu‐sulfate used in the flotation process, during which Cu ions replace Zn on sphalerite surface .…”
Section: Resultsmentioning
confidence: 99%
“…Zn-sulfides contain minor Fe, Cu, and Cd, which are common substitutes for Zn in geogenic sphalerite. [53][54][55] A possible source of Cu in sphalerite is also Cu-sulfate used in the flotation process, during which Cu ions replace Zn on sphalerite surface. 56 Pb-phosphates, corresponding to pyromorphite, form angular anhedral grains partly covered with smaller crystallites.…”
Section: Geogenic-anthropogenic Phases Sourced From Mining and Minementioning
confidence: 99%
“…Sphalerite usually contains significant amounts of Cd and Mn substituted for Zn, and small amounts of other elements, e.g., Ga, Ge, In, Co, and Hg [14]. The most common impurity is Fe, which is generally present at levels up to 26 mol %, although contents of 56 mol % have been reported [15][16][17].…”
Section: Introductionmentioning
confidence: 99%