Carbonates at high pressures: Possible carriers for deep carbon reservoirs in the Earth's lower mantle

Marcondes, Michel L.; Justo, J. F.; Assali, L. V. C.

doi:10.1103/physrevb.94.104112

Cited by 22 publications

(24 citation statements)

References 47 publications

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“…Recently, the elastic constants of magnesite are measured only up to 13.7 GPa 15 . The available results of the elastic properties are mainly limited to first-principles calculations 1 , 9 , 11 , 16 , these studies mainly discuss the elastic properties and the elastic wave velocity of magnesite. The thermal expansion coefficient of magnesite is mainly measured at low pressure, while the results under high pressure and high temperature are extrapolated 17 – 19 , and the result is also obtained by theoretical calculation 1 , 20 .…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of high-pressure physical properties anisotropy for magnesite

Liu

Sun

Zhang

et al. 2022

Sci Rep

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The first-principles calculations based on density functional theory with projector-augmented wave are used to study the anisotropy of elastic modulus, mechanical hardness, minimum thermal conductivity, acoustic velocity and thermal expansion of magnesite (MgCO3) under deep mantle pressure. The calculation results of the phase transition pressure, equation of state, elastic constants, elastic moduli, elastic wave velocities and thermal expansion coefficient are consistent with those determined experimentally. The research results show that the elastic moduli have strong anisotropy, the mechanical hardness gradually softens with increasing pressure, the conduction velocity of heat in the [100] direction is faster than that in the [001] direction, the plane wave velocity anisotropy first increases and then gradually decreases with increasing pressure, and the shear wave velocity anisotropy increases with the increase of pressure, the thermal expansion in the [100] direction is greater than that in the [001] direction. The research results are of great significance to people’s understanding of the high-pressure physical properties of carbonates in the deep mantle.

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Section: Introductionmentioning

confidence: 99%

First-principles calculations of high-pressure physical properties anisotropy for magnesite

Liu

Sun

Zhang

et al. 2022

Sci Rep

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“…Considering the average Fe/Mg molar ratio of ~0.12 in the Earth's mantle [60], the composition of carbonates in the mantle is likely to lie between magnesite and siderite, at a composition of (Mg 0.85 Fe 0.15 )CO 3 [22,36]. Assuming that the thermoelastic properties of ferromagnesite can be scaled linearly shear velocities as compared with corresponding lower-mantle silicates [61]. Our study here further indicates that abnormal thermoelastic properties of iron-bearing magnesite across the spin transition in the mid lower mantle will have a significant influence on our understanding of seismic observations in the Earth's lower mantle.…”

Section: Introductionmentioning

confidence: 99%

Abnormal Elasticity of Single-Crystal Magnesiosiderite across the Spin Transition in Earth’s Lower Mantle

Yang

Lin

2017

Phys. Rev. Lett.

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“…Oganov et al used the USPEX method to predict for the first time that the monoclinic structure C2/m of magnesite(defined as "monoclinic MgCO 3 ") is the most stable between 82.4 GPa and 138.1 GPa 4 . Subsequent experiments [5][6][7][8] and theoretical calculations [9][10][11][12][13][14] also confirmed the stability of monoclinic MgCO 3 in the deep mantle, but the phase transition pressure is between 75-101 GPa. Therefore, the phase transition pressure of MgCO 3 at lower mantle temperatures and pressures needs further study.…”

Section: Introductionmentioning

confidence: 91%

First-principles study on the physical properties of monoclinic MgCO 3 under high pressure

Liu

Sun

Zhang

et al. 2022

Preprint

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The first-principles calculations based on density functional theory with projector-augmented wave are used to study the physical properties of monoclinic MgCO3 at lower mantle conditions. The results show that the phase transition pressure of rhombohedral MgCO3(magnesite) to monoclinic MgCO3 is between 72–79 GPa in the temperature range of the mantle. The equation of state for monoclinic MgCO3 agrees well with recent experimental results. The elastic constants of monoclinic MgCO3 are consistent with the latest theoretical results. The elastic modulus of monoclinic MgCO3, especially its shear modulus, exhibits a nonlinear pressure dependence, leading to a significant nonlinear pressure dependence of the small elastic anisotropy and the small wave velocity anisotropy, which is why carbide minerals may not be detected in the deep mantle. The thermodynamic properties of monoclinic MgCO3 at high temperature and high pressure are predicted using the Debye-Grüneisen model.

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Carbonates at high pressures: Possible carriers for deep carbon reservoirs in the Earth's lower mantle

Cited by 22 publications

References 47 publications

First-principles calculations of high-pressure physical properties anisotropy for magnesite

First-principles calculations of high-pressure physical properties anisotropy for magnesite

Abnormal Elasticity of Single-Crystal Magnesiosiderite across the Spin Transition in Earth’s Lower Mantle

First-principles study on the physical properties of monoclinic MgCO 3 under high pressure

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