An ab initio study of the compressional behavior of forsterite

Brodholt, John P.; Patel, Ian; Refson, Keith

doi:10.2138/am-1996-1-233

Cited by 27 publications

(12 citation statements)

References 11 publications

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“…1-3) shows no rapid changes in slope over the pressure and temperature ranges studied. These results are inconsistent with the sudden changes in the compressibility of lattice parameters reported by Kudoh and Takéuchi [77], but similar to the results reported by Brodholt et al [63]. Fig.…”

Section: Behavior Of Forsterite At High Pressure and High Temperaturecontrasting

confidence: 82%

“…The values of cell volume for α-and β-phase forsterite crystals versus pressure, from our calculations and experiments at room temperature[59,62,63,77,78]. while the GGA curve is above all of them.…”

mentioning

confidence: 76%

“…The linear V -P coefficients for β-phase forsterite obtained from LDA, GGA, and Hazen's experiment [55] are −2.5, −3.2, and −2. Table 3 Linearly fitted coefficients of cell volumes for α-and β-phases forsterite at different [59] −2.47 LDA −1.81 [62] −2.61 [55] −1.33 [63] −1.40 [77] −1.49 [78] −2.21 GGA −1.60 LDA Fig. 4.…”

Section: Behavior Of Forsterite At High Pressure and High Temperaturementioning

confidence: 99%

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Study of high-pressure and high-temperature behaviors and α-to-β phase transition of forsterite by first-principles and quasi-harmonic Debye model

Liu

Zhao

et al. 2008

Computer Physics Communications

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Section: Behavior Of Forsterite At High Pressure and High Temperaturecontrasting

confidence: 82%

mentioning

confidence: 76%

Section: Behavior Of Forsterite At High Pressure and High Temperaturementioning

confidence: 99%

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Study of high-pressure and high-temperature behaviors and α-to-β phase transition of forsterite by first-principles and quasi-harmonic Debye model

Liu

Zhao

et al. 2008

Computer Physics Communications

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“…High-quality theoretical determination of the EOS and of the bulk modulus requires sufficiently transferable pseudopotentials and well converged calculations with respect to the k-point sampling and the basis set size. With this proviso an agreement with experiment within a few percent can be achieved for a variety of materials: minerals (CaO [112], CaSiO 3 [113], MgSiO 3 [114], Mg 2 SiO 4 [115], three polymorphs of silica [116]), metallic systems (Cu [117], Co and CoSi 2 [118], ε-FeSi [119], AlCo compounds [120]), and semiconductors (layered compounds GeS, GeSe, AsI 3 [121], nitride semiconductors [122], GaAs [123]). …”

Section: Bulk Modulus and Equation Of Statementioning

confidence: 60%

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Milman¹,

Winkler²,

White³

et al. 2000

Int. J. Quant. Chem.

1,650

692

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Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part of computational materials science, addressing problems in materials design and processing. The theory allows us to interpret experimental data and to generate property data (such as binding energies of molecules on surfaces) for known materials, and also serves as an aid in the search for and design of novel materials and processes. A number of algorithmic implementations are currently being used, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers. The first part of this article provides an overview of plane-wave pseudopotential DFT methods. Their capabilities are subsequently illustrated by examples including the prediction of crystal structures, the study of the compressibility of minerals, and applications to pressure-induced phase transitions. Future theoretical and computational developments are expected to lead to improved accuracy and to treatment of larger systems with a higher computational efficiency.

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“…The effect of pressure on the formation energy of V Mg is about twice as large for the M2 site compared to M1 (∆E f (M2) = 0.52 eV and ∆E f (M1) = 0.24 eV; see also Fig. 2) suggesting a slightly different compressibility between the two sites (Jaoul et al, 1995;Brodholt et al, 1996;Wentzcovitch and Stixrude, 1997).…”

mentioning

confidence: 96%

A computer simulation study of the effect of pressure on Mg diffusion in forsterite

Béjina¹,

Blanchard²,

Wright³

et al. 2009

Physics of the Earth and Planetary Interiors

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Please cite this article as: B'ejina, F., Blanchard, M., Wright, K., Price, G.D., A computer simulation study of the effect of pressure on Mg diffusion in forsterite, Physics of the Earth and Planetary Interiors (2007), doi:10.1016/j.pepi.2008 This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. A c c e p t e d M a n u s c r i p t AbstractComputer simulation techniques were used to investigate the effect of pressure on magnesium diffusion in forsterite between 0 and 10 GPa. We studied the diffusion path along the c crystallographic axis (we always refer to the Pbnm system) via a vacancy mechanism. Using a Mott-Littleton approach within the code GULP, we were able to precisely map the diffusion path of a Mg vacancy and we found the activation energy, E = 3.97 eV at 0 GPa (with E f = 3.35 eV for the formation energy and E m = 0.62 eV for the migration) and E = 4.46 eV at 10 GPa (E f = 3.81 eV and E m = 0.65 eV). Preliminary results using the supercell technique gave the same saddle point coordinates and energies. This saddle point of the Mg vacancy diffusion found with GULP was then introduced in an ab initio code, confirming the values of the migration energy both at 0 and 10 GPa. We were therefore able to estimate the activation volume (∆V ) to be around 5 cm 3 /mol and d(∆V )/dP ≃ 0.The effect of pressure applies mostly on defect formation and little on migration. A c c e p t e d M a n u s c r i p t AbstractComputer simulation techniques were used to investigate the effect of pressure on magnesium diffusion in forsterite between 0 and 10 GPa. We studied the diffusion path along the c crystallographic axis (we always refer to the Pbnm system) via a vacancy mechanism. Using a Mott-Littleton approach within the code GULP, we were able to precisely map the diffusion path of a Mg vacancy and we found the activation energy, E = 3.97 eV at 0 GPa (with E f = 3.35 eV for the formation energy and E m = 0.62 eV for the migration) and E = 4.46 eV at 10 GPa (E f = 3.81 eV and E m = 0.65 eV). Preliminary results using the supercell technique gave the same saddle point coordinates and energies. This saddle point of the Mg vacancy diffusion found with GULP was then introduced in an ab initio code, confirming the values of the migration energy both at 0 and 10 GPa. We were therefore able to estimate the activation volume (∆V ) to be around 5 cm 3 /mol and d(∆V )/dP ≃ 0.The effect of pressure applies mostly on defect formation and little on migration.

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An ab initio study of the compressional behavior of forsterite

Cited by 27 publications

References 11 publications

Study of high-pressure and high-temperature behaviors and α-to-β phase transition of forsterite by first-principles and quasi-harmonic Debye model

Study of high-pressure and high-temperature behaviors and α-to-β phase transition of forsterite by first-principles and quasi-harmonic Debye model

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

A computer simulation study of the effect of pressure on Mg diffusion in forsterite

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