High-pressure behavior of gypsum: A single-crystal X-ray study

Comodi, Paola; Nazzareni, Sabrina; Zanazzi, P. F.; Speziale, S.

doi:10.2138/am.2008.2917

Cited by 88 publications

(91 citation statements)

References 30 publications

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“…It is found that the oxygen atom of the water molecule did not change its position or occupancy under pressure conditions. It agrees with the conclusion that a simple pressure increase at ambient temperature cannot induce dehydration because of the unchange of water molecular in the gypsum structure within pressure range [20] .…”

Section: Initial Conditions and Elastic Constants Of Gypsumsupporting

confidence: 90%

“…In terms of the Voigt-Reuss-Hill approximations [17] , MH = (1/2)(MR+MV), M refers to B or G. Based on the Voigt-Reuss-Hill approximation, the shear modulus, bulk modulus as well as Young's modulus E and Poisson's ratio µ can be written as [18] : (20) Then homogenized elastic properties of polycrystals can be calculated, of which shear, bulk and Possion's ratio can be obtained by calculating Voigt and Reuss bounds and averaging term [16] . Then the Voigt-Reuss-Hill average [16] will be determined and Young's modulus can be calculated from shear/bulk modulus.…”

Section: Advances In Engineering Research Volume 120mentioning

confidence: 99%

“…in (010) plane, the sulfate tetrahedra and CaO8 polyhedra alternate to form edge sharing chains along [100] and zigzag chains along [001] direction [20] . Table 1 Atomic coordinates and displacement parameters of gypsum [20] In order to determine whether the elastic coefficients of gypsum crystal under various pressures are stable, the pressure region of 0～1.0GPa using DFT methods is added.…”

Section: Advances In Engineering Research Volume 120mentioning

confidence: 99%

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Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Jia¹,

Lin²

2018

Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)

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Abstract. Elastic constants and homogenized properties of gypsum structure were investigated by first-principles method. The gypsum (chemical formula of CaSO4•2H2O) is an evaporite mineral and a kind of hydration product of anhydrite (chemical formula: CaSO4). Elastic constants are calculated based on Density Functional Theory (DFT), which can also contribute to provide information for investigate the anisotropy and mechanical properties of gypsum polycrystals. In addition, based on elastic constants (13 independent constants) of the monoclinic crystal, elastic properties of gypsum polycrystals are obtained. The Young's modulus, shear modulus, bulk modulus and Poisson's ration are derived. Therefore, it is fairly meaningful to study the elastic constants to understand the physical, chemical and mechanical properties of gypsum structure. Elastic constants can be used as the measure criterion of the resistance of a crystal to an externally applied stress. The calculated parameters are in excellent agreement with reference by Huang et al..

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Section: Initial Conditions and Elastic Constants Of Gypsumsupporting

confidence: 90%

Section: Advances In Engineering Research Volume 120mentioning

confidence: 99%

Section: Advances In Engineering Research Volume 120mentioning

confidence: 99%

See 1 more Smart Citation

Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Jia¹,

Lin²

2018

Proceedings of the 2017 3rd International Forum on Energy, Environment Science and Materials (IFEESM 2017)

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“…The pressure dependence of these modes and their mode Grüneisen parameters are listed in Table 5. Huang et al (2000) and Comodi et al (2008) observe a splitting in the sulfate ν 1 mode in gypsum at 4-6 GPa. They interpret the splitting as distortion of the sulfate tetrahedra due to changing water molecule geometry.…”

Section: Raman Spectroscopymentioning

confidence: 95%

“…The high-pressure behavior of the sulfates gypsum and anhydrite have been studied both theoretically (Gracia et al 2012) and experimentally via X-ray diffraction and IR/Raman spectroscopy methods (Bradbury and Williams 2009;Comodi et al 2008;Ma et al 2007;Knittle et al 2001;Chen et al 2001;Huang et al 2000). In addition, much study has gone into MgSO 4 , BaSO 4 , various lithium sulfates, and sulfate salts (Lemos et al 1991;Sakuntala andArora 1999, 2000;Chen et al 2009Chen et al , 2010Brand et al 2010;Machon et al 2010;Crichton et al 2011;Jahn and Schmidt 2010;Zhang and Sekine 2007;Santamaría-Pérez et al 2011;Antao 2012).…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic and X-ray diffraction investigation of the behavior of hanksite and tychite at high pressures, and a model for the compressibility of sulfate minerals

Palaich

Manning

Schauble

et al. 2013

American Mineralogist

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The rare evaporite minerals hanksite, Na 22 K(SO 4 ) 9 (CO 3 ) 2 Cl, and tychite, Na 6 Mg 2 (CO 3 ) 4 (SO 4 ), are excellent case studies for the high-pressure behavior of ionic groups since their structures combine ionic complexity and high symmetry (hexagonal P6 3 /m and cubic Fd3, respectively). Here we investigate the structure and compressibility of hanksite up to 20 GPa in the diamond-anvil cell using Raman spectroscopy and X-ray diffraction and of tychite up to 17 GPa in the diamond cell using X-ray diffraction and first-principles modeling. At ambient pressure, the Raman spectrum of hanksite has a single sulfate ν 1 frequency at 992 cm -1 with a lower-frequency shoulder. As pressure is increased, this mode splits into two distinct peaks, which arise from two distinct local environments for the sulfate tetrahedra within the hanksite structure. Below 10 GPa, the mode Grüneisen parameter of the dominant sulfate ν 1 frequency is 0.27(1); the mode Grüneisen parameter of the lower frequency shoulder is 0.199(7). X-ray diffraction data of hanksite indicate a 5% volume drop between 8-10 GPa with no apparent change of symmetry. A Birch-Murnaghan fit to the data below 8 GPa yields an isothermal bulk modulus of 66(1) GPa for hanksite and 85(1) GPa for tychite, with K′ fixed at 4.

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Phage Display Screening as a Rational Approach to Design Additives for Selective Crystallization Control in Construction Systems

et al. 2023

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all the way from natural biomineralization [1] to industrial applications. [2] Steering the course and outcome of a crystallization process is key to the design and production of materials with specific desired properties. [3] A common concept to influence a crystallizing system is the use of soluble (macro)molecules as additives, which interact with the forming solid phase during its nucleation, growth and further ripening. [4] Obviously, any such effects require the additive to exhibit a reasonably strong affinity to bind to or adsorb on the surface of relevant species such as nucleated nanoparticles or growing crystal facets. This is all the more true for crystallization in multicomponent systems, where the ability to address certain surfaces/phases in a more or less selective manner represents both a major challenge and a long-standing goal. In this context, one prominent case is ordinary Portland cement, which comprises a number of different inorganic phases that simultaneously react with water to yield various hydration products providing the resulting concrete with the desired strength and durability. [3,5] The need for selective crystallization control can readily be illustrated in such systems by a simple example: inThe design of additives showing strong and selective interactions with certain target surfaces is key to crystallization control in applied reactive multicomponent systems. While suitable chemical motifs can be found through semiempirical trial-and-error procedures, bioinspired selection techniques offer a more rationally driven approach and explore a much larger space of possible combinations in a single assay. Here, phage display screening is used to characterize the surfaces of crystalline gypsum, a mineral of broad relevance for construction applications. Based on next-generation sequencing of phages enriched during the screening process, a triplet of amino acids, DYH, is identified as the main driver for adsorption on the mineral substrate. Furthermore, oligopeptides containing this motif prove to exert their influence in a strictly selective manner during the hydration of cement, where the sulfate reaction (initial setting) is strongly retarded while the silicate reaction (final hardening) remains unaffected. In the final step, these desired additive characteristics are successfully translated from the level of peptides to that of scalable synthetic copolymers. The approach described in this work demonstrates how modern biotechnological methods can be leveraged for the systematic development of efficient crystallization additives for materials science.

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High-pressure behavior of gypsum: A single-crystal X-ray study

Cited by 88 publications

References 30 publications

Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory

Spectroscopic and X-ray diffraction investigation of the behavior of hanksite and tychite at high pressures, and a model for the compressibility of sulfate minerals

Phage Display Screening as a Rational Approach to Design Additives for Selective Crystallization Control in Construction Systems

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