77 research outputs found

    Thermoelasticity of Fe2+-bearing bridgmanite

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    We present LDA+U calculations of high temperature elastic properties of bridgmanite with composition (Mg(1x)_{(1-x)}Fex2+_{x}^{2+})SiO3_3 for 0x0.1250\le{x}\le0.125. Results of elastic moduli and acoustic velocities for the Mg-end member (x=0) agree very well with the latest high pressure and high temperature experimental measurements. In the iron-bearing system, we focus particularly on the change in thermoelastic parameters across the state change that occurs in ferrous iron above \sim30 GPa, often attributed to a high-spin (HS) to intermediate spin (IS) crossover but explained by first principles calculations as a lateral displacement of substitutional iron in the perovskite cage. We show that the measured effect of this change on the equation of state of this system can be explained by the lateral displacement of substitutional iron, not by the HS to IS crossover. The calculated elastic properties of (Mg0.875_{0.875}Fe0.1252+_{0.125}^{2+})SiO3_3 along an adiabatic mantle geotherm, somewhat overestimate longitudinal velocities but produce densities and shear velocities quite consistent with Preliminary Reference Earth Model data throughout most of the lower mantle.Comment: Accepted for Geophysical Research Letters (DOI: 10.1002/2014GL062888

    Anomalous thermal properties and spin crossover of ferromagnesite (Mg,Fe)CO3

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    Ferromagnesite (Mg,Fe)CO3, also referred to as magnesiosiderite at high iron concentration, is a solid solution of magnesite (MgCO3) and siderite (FeCO3). Ferromagnesite is believed to enter the Earth's lower mantle via subduction and is considered a major carbon carrier in the Earth's lower mantle, playing a key role in the Earth's deep carbon cycle. Experiments have shown that ferromagnesite undergoes a pressure-induced spin crossover, accompanied by volume and elastic anomalies, in the lower-mantle pressure range. In this work, we investigate thermal properties of (Mg,Fe)CO3 using first-principles calculations. We show that nearly all thermal properties of ferromagnesite are drastically altered by iron spin crossover, including anomalous reduction of volume, anomalous softening of bulk modulus, and anomalous increases of thermal expansion, heat capacity, and Guneisen parameter. Remarkably, the anomaly of heat capacity remains prominent (up to 40%) at high temperature without smearing out, which suggests that iron spin crossover may significantly affect the thermal properties of subducting slabs and the Earth's deep carbon cycle.Comment: Main text: 24 pages and 8 figures; Supplemental Material: 8 pages, 3 tables, and 1 figur

    Huge enhancement of electronmechanical responses in compositionally modulated PZT

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    Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic direction near the morphotropic phase boundary (MPB). It is shown that compositional modulation causes the polarization to continuously rotate away from the modulation direction, resulting in the unusual triclinic and C-type monoclinic ground states and huge enhancement of electromechanical responses (the peak of piezoelectric coefficient is as high as 30000 pC/N). The orientation dependence of dipole-dipole interaction in modulated structure is revealed as the microscopic mechanism to be responsible for these anomalies.Comment: 5 pages, 4 figure

    Constituency Parsing using LLMs

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    Constituency parsing is a fundamental yet unsolved natural language processing task. In this paper, we explore the potential of recent large language models (LLMs) that have exhibited remarkable performance across various domains and tasks to tackle this task. We employ three linearization strategies to transform output trees into symbol sequences, such that LLMs can solve constituency parsing by generating linearized trees. We conduct experiments using a diverse range of LLMs, including ChatGPT, GPT-4, OPT, LLaMA, and Alpaca, comparing their performance against the state-of-the-art constituency parsers. Our experiments encompass zero-shot, few-shot, and full-training learning settings, and we evaluate the models on one in-domain and five out-of-domain test datasets. Our findings reveal insights into LLMs' performance, generalization abilities, and challenges in constituency parsing

    Elastic anisotropy of lizardite at subduction zone conditions

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    Subduction zones transport water into Earth's deep interior through slab subduction. Serpentine minerals, the primary hydration product of ultramafic peridotite, are abundant in most subduction zones. Characterization of their high-temperature elasticity, particularly their anisotropy, will help us better estimate the extent of mantle serpentinization and the Earth's deep water cycle. Lizardite, the low-temperature polymorph of serpentine, is stable under the P-T conditions of cold subduction slabs (< 260{\deg}C at 2 GPa), and its high-temperature elasticity remains unknown. Here we report ab initio elasticity and acoustic wave velocities of lizardite at P-T conditions of subduction zones. Our static results agree with previous studies. Its high-temperature velocities are much higher than previous experimental-based lizardite estimates with chrysotile but closer to antigorite velocities. The elastic anisotropy of lizardite is much larger than that of antigorite and could better account for the observed large shear-wave splitting in some cold slabs such as Tonga

    Coupled Deep-Mantle Carbon-Water Cycle: Evidence From Lower-Mantle Diamonds

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    Diamonds form in a variety of environments between subducted crust, lithospheric and deep mantle. Recently, deep source diamonds with inclusions of the high-pressure H O-phase ice-VII were discovered. By correlating the pressures of ice-VII inclusions with those of other high-pressure inclusions, we assess quantitatively the pressures and temperatures of their entrapment. We show that the ice-VII-bearing diamonds formed at depths down to 800 ± 60 km but at temperatures 200–500 K below average mantle temperature that match the pressure-temperature conditions of decomposing dense hydrous mantle silicates. Our work presents strong evidence for coupled recycling of water and carbon in the deep mantle based on natural samples.

    Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity

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    We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to calculate elastic moduli and sound velocities of gamma-[Fe_x,Mg_(1-x)]_2SiO_4 (ringwoodite), the most abundant mineral of the lower Earth's transition zone (TZ). Comparison with experimental values at room-temperature and high pressure or ambient-pressure and high temperature shows good agreement with our first-principles findings. Then, we investigate the contrasts associated with the beta-to-gamma-[Fe_x,Mg_(1-x)]_2SiO_4 transformation at pressures and temperatures relevant to the TZ. This information offers clearly defined reference values to advance the understanding of the nature of the 520 km seismic discontinuity.Comment: 29 pages, 6 figures, 2 tables. Under Revie
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