Thermodynamic estimation the compressibility of ferropericlase under high pressure

Zhang, Baohua; Xu, Junshan

doi:10.1063/1.4967779

Cited by 5 publications

(4 citation statements)

References 51 publications

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“…Along these lines, they followed the method proposed by Varotsos and Alexopoulos [12] to explain how the compressibility κ(= 1/B) of a solid solution A 1−x B x is interrelated with the compressibilities of two end members A and B upon using the cBΩ model. Zhang and Xu [52] stated that they found an excellent consistency between the calculated B values and the experimental ones in ferropericlase. Hence, they concluded that this method based on the cBΩ model exhibits credibility of describing compresibility in terms of the bulk moduli of the two end members, i.e., MgO and FeO; thus, it constitutes an interesting method to determine the compressibility of Earth materials with complicated structure using the measured compressibilities of their end members.…”

Section: Applications Of Usefulness In Geophysics and Seismologymentioning

confidence: 74%

“…We now turn to ferropericlase (Mg,Fe)O, which is widely believed to be a major phase in the lower mantle of the Earth, coexisting with Mg-rich silicate perovskite, (Mg,Fe,Al)SiO 3 . Since the elastic properties of (Mg 1−x Fe x )O ferropericlase are essential to analyze seismic data and to constrain its chemical composition in the lower mantle, Zhang and Xu [52] proceeded to the estimation of the bulk moduli of (Mg 1−x Fe x )O ferropericlase as a function of component x in terms of the elastic data of the end members. Along these lines, they followed the method proposed by Varotsos and Alexopoulos [12] to explain how the compressibility κ(= 1/B) of a solid solution A 1−x B x is interrelated with the compressibilities of two end members A and B upon using the cBΩ model.…”

Section: Applications Of Usefulness In Geophysics and Seismologymentioning

confidence: 99%

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Thermodynamics of Point Defects in Solids and Relation with the Bulk Properties: Recent Results

2022

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For several decades, the crucial question has arisen as to whether there exists any direct interconnection between the thermodynamic parameters of point defects in solids with the bulk properties of the solid under investigation. To answer this important question, an interrelation of the defect Gibbs energy gi in solids with bulk properties has been proposed almost half a century ago. Considering that gi corresponds to an isobaric and isothermal process, this interrelation states that, for different processes (defect formation, self-diffusion activation, and heterodiffusion), gi is proportional to the isothermal bulk modulus B and the mean volume per atom Ω, termed cBΩ model. Here, we review several challenging applications of this interrelation that appeared during the last decade (2011–2021), including high pressure diamond anvil measurements, high Tc superconductors, nuclear fuels, and materials for micro-electronics devices, applications of usefulness in Geophysics and Seismology, a problem of major technological interest, search for compositions of better target properties in Cu-Co-Si alloys via machine learning as well as two independent studies on the physical origin of this interrelation that has been further strengthened during the last few years.

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Section: Applications Of Usefulness In Geophysics and Seismologymentioning

confidence: 74%

Section: Applications Of Usefulness In Geophysics and Seismologymentioning

confidence: 99%

Thermodynamics of Point Defects in Solids and Relation with the Bulk Properties: Recent Results

2022

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“…The calculated activation enthalpy is in agreement with the recently reported experimental value and the corresponding activation volume suggests the interstitial diffusion mechanism. The present study can serve as a paradigm to related work on the defect processes of semiconductors and oxides [49][50][51][52].…”

Section: Discussionmentioning

confidence: 96%

Mg diffusion in Si on a thermodynamic basis

Saltas

Chroneos

Vallianatos

2018

J Mater Sci: Mater Electron

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In the present work, magnesium diffusion in silicon studied recently in the temperature range 600-1200 °C (Astrov et al. in Phys Status Solidi A 214:1700192, 2017; Shuman et al. in Semiconductors 51:5, 2017) is investigated on the basis of the cBΩ thermodynamic model, which connects point defect parameters with the macroscopic elastic and expansion properties. The calculated activation Gibbs free energy, activation enthalpy, activation entropy, activation volume and activation specific heat of Mg diffusion exhibit non-linear temperature dependence, due to the anharmonic behavior of the isothermal bulk modulus of Si. The calculated activation enthalpy of diffusion (1.67-2.12 eV) is in agreement with the reported experimental value (1.83 ± 0.02 eV) of Mg diffusion in Si, whereas the calculated activation volume (60% of the mean atomic volume) is compatible with the reported interstitial diffusion of Mg impurities.

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“…There are numerous applications of the SQS and cBΩ model methodologies in the literature [64][65][66][67][68][69][70][71][72][73][74][75][76][77][78][79][80][81][82][83]. This is driven by the introduction of new material systems and the requirement for easy and inexpensive screening in an effort to lead to application as soon as possible.…”

Section: Advanced Materials For Energy Applicationsmentioning

confidence: 99%

Modelling the Defect Processes of Materials for Energy Applications

et al. 2022

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The technological requirement for ever more efficient materials for the energy and electronics sectors has led to the consideration of numerous compositionally and structurally complicated systems. These systems include solid solutions that are difficult to model using electronic structure calculations because of the numerous possibilities in the arrangement of atoms in supercells. The plethora of such possible arrangements leads to extensive and large numbers of potential supercells, and this renders the investigation of defect properties practically intractable. We consider recent advances in oxide interfaces where studies have demonstrated that it is feasible to tune their defect processes effectively. In this review, we aim to contribute to the ongoing discussion in the community on simple, efficient and tractable ways to realise research in solid solutions and oxide interfaces. The review considers the foundations of relevant thermodynamic models to extract point defect parameters and the special quasirandom structures method to model the supercell of solid solutions. Examples of previous work are given to highlight these methodologies. The review concludes with future directions, systems to be considered and a brief assessment of the relevant methodologies.

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Thermodynamic estimation the compressibility of ferropericlase under high pressure

Cited by 5 publications

References 51 publications

Thermodynamics of Point Defects in Solids and Relation with the Bulk Properties: Recent Results

Thermodynamics of Point Defects in Solids and Relation with the Bulk Properties: Recent Results

Mg diffusion in Si on a thermodynamic basis

Modelling the Defect Processes of Materials for Energy Applications

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