Lattice dynamics of pyrite FeS2 by coherent neutron scattering

Bührer, W.; Lafougère, E.; Lutz, H. D.

doi:10.1016/0022-3697(93)90350-z

Cited by 12 publications

(13 citation statements)

References 17 publications

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“…The harmonic phonon frequencies of pyrite, computed at the center of the Brillouin zone (Γ-point) using GGA, are shown in Table 2. There is good agreement between our calculated frequencies with the experimental data and previous DFT studies of the pyrite phase (Bührer et al 1993;Blanchard et al 2009;Spagnoli et al 2010). The majority of the phonon frequencies are lower than the corresponding experimental values.…”

Section: Vibrational Properties Of Pyritesupporting

confidence: 85%

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

Liu

et al. 2014

American Mineralogist

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The sulfides are an important group of minerals. As a geochemical tracer, the sulfur isotope fractionation in sulfides can be used to analyze the ore-forming process and the ore-forming material source. Fe, Co, Ni, and Mn are the first row transition metals, and pyrite (FeS 2 ), cattierite (CoS 2 ), vaesite (NiS 2 ), and hauerite (MnS 2 ) crystallize in the pyrite-type structure. However, there are few studies on the sulfur isotope fractionation in these disulfides. So studying the isotope fractionation between them provides the opportunity to examine the various members of a structural group in which only the metal atom is changed, thereby providing information that permits a systematic development of concepts regarding sulfur isotope fractionation in transition-metal disulfides. In the present paper, the sulfur isotope fractionation parameters for pyrite, cattierite, vaesite, and hauerite with the pyrite-type structure have been calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 °C. The structure parameters of these four minerals and the vibration frequencies of pyrite are in good agreement with previous experimental values. The metal-sulfur distance increases in the order FeS 2 , CoS 2 , NiS 2 , and MnS 2 , the sulfur-sulfur distance decreases in the order FeS 2 , CoS 2 , MnS 2 , and NiS 2 , these two sequences agree with the experimental results. Our calculations show that the order of heavy isotope enrichment is pyrite > cattierite > vaesite > hauerite. It seems that the sulfur isotope fractionation in disulfides depends mainly on the metal-sulfur bonds.

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Section: Vibrational Properties Of Pyritesupporting

confidence: 85%

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

Liu

et al. 2014

American Mineralogist

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“…For pyrite, the calculated harmonic phonon frequencies from our previous study (Liu et al, 2015) are in good agreement with the experimental and previously calculated results (Blanchard et al, 2009;Bührer et al, 1993;Spagnoli et al, 2010). For vaesite, the only existing measured data that can be compared with our calculated data are the Raman active modes.…”

Section: Vibrational Propertiessupporting

confidence: 87%

First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M= Fe, Co, Ni and X2= AsS, SbS

Liu

Gong

et al. 2016

Chemical Geology

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Iron, Co and Ni are first row transition metals and are all able to combine with S, As, and Sb to form disulphides, sulpharsenides and sulphantimonides, respectively, all of which exhibit substitutions of metal and metalloid elements in their structures. As an important tracer in the geochemistry of ore deposits, S isotope fractionation in sulphides can be used to analyse the ore-forming process and the source of ore-forming elements. However, there have been few studies of S isotope fractionation in sulpharsenides and sulphantimonides. Studying the isotope fractionation of the various members of this structural group can provide systematic information regarding S isotope fractionation in transition metal disulphides, sulpharsenides and sulphantimonides. In this paper, the S isotope fractionation parameters for Fe, Co and Ni sulpharsenides and sulphantimonides were calculated using first-principles methods based on density functional theory in the temperature range of 0-1000 ºC. Our calculations show that the order of heavy S isotope enrichment is arsenopyrite > cobaltite > gudmundite > costibite >

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“…There is good agreement between the frequencies computed by both implementations of DFT used, as well as with experimental data and previous DFT studies of the pyrite phase. 48,[52][53][54] The majority of the phonon frequencies for pyrite are lower than the corresponding experimental values, while for marcasite there is a more variable distribution.…”

Section: B Vibrational Contribution To the Energy Of Iron Disulfide mentioning

confidence: 99%

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

et al. 2010

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The performance of density functional theory (DFT) has been widely examined with regard to its ability to predict the properties of minerals, though less attention has been given to the correct determination of the relative stability of structurally similar polymorphs. Here a detailed examination is performed of the numerical and theoretical factors that may influence the structure and relative energetics of two such polymorphs of iron disulfide, namely pyrite and marcasite, within density functional theory. Both the local density approximation and commonly used generalized gradient approximation exchange-correlation functionals, such as PBE, are found to predict that marcasite is more stable than pyrite, at variance with experiment. Allowing for the zero point energy of vibration fails to remedy this discrepancy. While inclusion of a 2 sufficiently large Hubbard U parameter for iron is found to reverse the stability, this comes at the expense of a very poor description of other properties. Examination of three generalized gradient approximations developed specifically for the solid-state, namely AM05, Wu-Cohen and PBEsol, demonstrates that all of these functionals offer a superior description of the structures and relative energies of pyrite and marcasite through correctly predicting that the former is the ground state phase at ambient conditions.

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Lattice dynamics of pyrite FeS2 by coherent neutron scattering

Cited by 12 publications

References 17 publications

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

First-principles study of sulfur isotope fractionation in pyrite-type disulfides

First-principles calculations of sulphur isotope fractionation in MX2 minerals, with M= Fe, Co, Ni and X2= AsS, SbS

Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

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