Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Tanto, A.; Chihi, T.; Ghebouli, M.A.; Reffas, M.; Fatmi, M.; Ghebouli, B.

doi:10.1016/j.rinp.2018.03.021

Cited by 2 publications

(2 citation statements)

References 18 publications

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“…Detailed reviews of the experimental work on this topic (through 2016) have been presented in Anderson (2007), Litasov and Shatskiy (2016), Liu and Lin (2014), and Sumita and Bergman (2007), and the results of these studies are analyzed from the perspective of geomechanics in Guliyev (2017cGuliyev ( , 2018a. The results of new studies are reflected in numerous publications (Antonangeli et al, 2018;Birch, 1952;Chantel et al, 2016;Chen et al, 2018;Das et al, 2017;Fan, Xu, et al, 2019;Hakim et al, 2018;Huntington et al, 2017;Komabayashi, 2014;Komabayashi et al, 2019;Kusakabe et al, 2019;Mao et al, 2018;Qian et al, 2017;Sakairi et al, 2017;Sakamaki et al, 2016;Singh et al, 2017;Stekiel et al, 2017;Takahashi et al, 2019;Tanto et al, 2018;Tateno, 2018;Thompson et al, 2017;Wakamatsu et al, 2018;Xiong et al, 2018;Xu et al, 2019).…”

Section: Laboratory Experimental Work On the Physical Levelmentioning

confidence: 99%

Once Again on Preliminary Reference Earth Model

Guliyev

Javanshir

2020

Earth and Space Science

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We studied the isotropic ball using data of Preliminary Reference Earth Model (PREM). It is shown that such a ball should be either destructed or gone into a more stable equilibrium state with uneven distributed deformation under thermobaric condition of the inner core. Body elastic waves with real velocities cannot propagate in it. This manuscript is devoted to study the situation from the standpoint of nonlinear geomechanics. A number of necessary principles of Mechanics of Deformable Solid Body (MDSB) is given at the beginning of the analysis. A brief review of the published latest experimental work is performed. It is established that proper attention to the role of the MDSB principles in micro‐scale (nano) experiments of the physical level has not been given. Deformation properties of solid bodies are emphasized in microscale and macroscale. Application of linear acoustoelasticity and extrapolation of Birch's linear law of the inner core and use of an idea on variability of elasticity moduli with the increase of pressure and temperature have contributed to obtained pseudo data for the geological medium of the Earth's core instead of linear data on the physicomechanical properties. It is proposed that parallel to elimination of the indicated disadvantages, collection, processing and interpretation should be performed using nonclassically linearized approach. This set of necessary actions is offered as the “key” of geomechanical analysis. The proper application will allow conducting similar analysis concerning other solid‐state structures of the Earth.

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Section: Laboratory Experimental Work On the Physical Levelmentioning

confidence: 99%

Once Again on Preliminary Reference Earth Model

Guliyev

Javanshir

2020

Earth and Space Science

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“…There is an infinite number of allowed G, but the coefficient CG becomes smaller and smaller as G 2 becomes larger and larger. The cut-off energy Ecut is defined [15] as:…”

Section: Structural Propertiesmentioning

confidence: 99%

Density functional prediction of the structural, elastic, electronic, and thermodynamic properties of the cubic and hexagonal (c, h)-Fe2Hf

et al. 2021

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Using density functional theory (DFT), the structural, elastic, electronic, and thermodynamic properties of Fe2Hf in the cubic and hexagonal solid phases with Fd-3m and P63/mmc are reported with generalized gradient approximations (GGA). To achieve energy convergence, we report the k-point mesh density and plane-wave energy cut-offs. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible Fe2Hf are determined in the wide pressure range. Finally, by using the quasi-harmonic Debye Model, the isothermal and adiabatic bulk modulus and heat capacity of Fe2Hf are also successfully obtained in the present work. By the elastic stability criteria, it is predicted that Fd-3m and P63/mmc structures of Fe2Hf are stable in the pressure range studied, respectively.

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Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Cited by 2 publications

References 18 publications

Once Again on Preliminary Reference Earth Model

Once Again on Preliminary Reference Earth Model

Density functional prediction of the structural, elastic, electronic, and thermodynamic properties of the cubic and hexagonal (c, h)-Fe2Hf

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Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds

Cited by 2 publications

References 18 publications

Once Again on Preliminary Reference Earth Model

Once Again on Preliminary Reference Earth Model

Density functional prediction of the structural, elastic, electronic, and thermodynamic properties of the cubic and hexagonal (c, h)-Fe2Hf

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Prediction study of structural, elastic and electronic properties of FeMP (M = Ti, Zr, Hf) compounds