The structural, elastic and electronic properties of marcasite FeS 2  under pressure

Tian, Xing‐Hua; Zhang, Jianmin

doi:10.1016/j.jpcs.2018.02.055

Cited by 7 publications

(5 citation statements)

References 49 publications

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“…The orthorhombic system has 9 independent values for elastic constants and 3 for dielectric constants which reflects anisotropic properties. Elastic properties from classical simulations are in very good agreement with DFT/PBE+U calculations 12,15 and experiment (bulk modulus B of 146. The mineral is then easiest to distort upon a shear stress rather than compression.…”

Section: Bulksupporting

confidence: 73%

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Surfaces, Interfaces and Crystal Growth of Marcasite FeS2

Arrouvel

2021

Mat. Res.

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Marcasite mineral is a metastable iron sulphide, α-FeS 2 , less known and less abundant than pyrite β-FeS 2. Their chemical compositions are similar, formed by S 2 2dimers and Fe 2+ species, but the marcasite crystal structure is orthorhombic while pyrite is cubic. The thermodynamic stability of a range of selected surfaces and their kinetic growth are analysed with molecular mechanics simulations implemented in METADISE code. The most stable surface of marcasite corresponds to the (101) surface having the lowest surface energy (marcasite 101 γ = 1.06 Jm-2) and the most favoured kinetic growth rate is expected for the [010] direction (the attachment energy of (010) surface is 0.20 |eV|/at). Mirror twinning is another characteristic of the mineral contributing to a distinctive crystal growth forming different shapes such as striated needles or pseudo-pentagonal flowers. Similarities, differences and overgrowth between the two dimorphs are highlighted.

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Section: Bulksupporting

confidence: 73%

“…This mineral is anisotropic 9,10 and decomposes more easily than pyrite by surface attack 11 . Some potential applications have been proposed for lithium and sodium batteries 12,13 .…”

Section: Introductionmentioning

confidence: 99%

Surfaces, Interfaces and Crystal Growth of Marcasite FeS2

Arrouvel

2021

Mat. Res.

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“…Although we collected too few datasets to reliably fit a third order EoS, it can be inferred from the plot in Figure 4 that a third order EoS might be more appropriate to describe the compressibility of this material, data in the low-pressure range fall below the blue curve whereas the highest pressure datapoint falls above the curve. Also, values significantly larger than 4 for the first derivative of the bulk modulus, K0′, have been suggested for FeS2 marcasite [25] and several other marcasite-type chalcogenides. Fixing K0′ to 4.6, a value that both leads to best fitting and is close to the value in marcasite, and using the third-order Birch-Murnaghan EoS results in a K0 of 114.1 GPa.…”

Section: High Pressurementioning

confidence: 99%

The Structure of Ferroselite, FeSe2, at Pressures up to 46 GPa and Temperatures down to 50 K: A Single-Crystal Micro-Diffraction Analysis

2018

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We conducted an in situ crystal structure analysis of ferroselite at non-ambient conditions. The aim is to provide a solid ground to further the understanding of the properties of this material in a broad range of conditions. Ferroselite, marcasite-type FeSe 2 , was studied under high pressures up to 46 GPa and low temperatures, down to 50 K using single-crystal microdiffraction techniques. High pressures and low temperatures were generated using a diamond anvil cell and a cryostat respectively. We found no evidences of structural instability in the explored P-T space. The deformation of the orthorhombic lattice is slightly anisotropic. As expected, the compressibility of the Se-Se dumbbell, the longer bond in the structure, is larger than that of the Fe-Se bonds. There are two octahedral Fe-Se bonds, the short bond, with multiplicity two, is slightly more compressible than the long bond, with multiplicity four; as a consequence the octahedral tetragonal compression slightly increases under pressure. We also achieved a robust structural analysis of ferroselite at low temperature in the diamond anvil cell. Structural changes upon temperature decrease are small but qualitatively similar to those produced by pressure.

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“…Although we collected too few datasets to reliably fit a third order EoS, it can be inferred from the plot in Fig. .4 that a third order EoS might be more appropriate to describe the compressibility of this material, and indeed values significantly larger than 4 for K 0 ' have been suggested for FeS 2 marcasite [25] and several other marcasite-type chalcogenides. Fixing K 0 ' to 4.6, a value that both leads to best fitting and is close to the value in marcasite, and using the third-order Birch−Murnaghan EoS results in a K 0 of 114.1 GPa.…”

Section: High Pressurementioning

confidence: 98%

The Structure of Ferroselite, FeSe<sub>2</sub>, at Pressures Upto 46 GPa and Temperatures Down to 50 K: ASingle-Crystal Micro-Diffraction Analysis

Lavina¹,

Downs²,

Sinogeikin³

2018

Preprint

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We conducted an in-situ crystal structure analysis of ferroselite at non-ambient conditions. The aim is to provide a solid ground to further the understanding of the properties of this material in a broad range of conditions. Ferroselite, marcasite-type FeSe2, was studied under high pressures up to 46 GPa and low temperatures, down to 50 K using single-crystal microdiffraction techniques. High pressure and low temperatures were generated using a diamond anvil cell and a cryostat. We found no evidences of structural instability in the explored P-T space. The deformation of the orthorhombic lattice is slightly anisotropic. As expected, the compressibility of the Se-Se dumbbell, the longer bond in the structure, is larger than that of the Fe-Se bonds. Less obvious is the behavior of the octahedral bonds, the shorter bond is the most compressible determining a small increase in the octahedron distortion with pressure. We also achieved a robust structural analysis of ferroselite at low temperature in the diamond anvil cell. Structural changes upon temperature decrease are small but qualitatively similar to those produced by pressure.

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The structural, elastic and electronic properties of marcasite FeS 2 under pressure

Cited by 7 publications

References 49 publications

Surfaces, Interfaces and Crystal Growth of Marcasite FeS2

Surfaces, Interfaces and Crystal Growth of Marcasite FeS2

The Structure of Ferroselite, FeSe2, at Pressures up to 46 GPa and Temperatures down to 50 K: A Single-Crystal Micro-Diffraction Analysis

The Structure of Ferroselite, FeSe<sub>2</sub>, at Pressures Upto 46 GPa and Temperatures Down to 50 K: ASingle-Crystal Micro-Diffraction Analysis

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