Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations

Sakanoi, Ryota; Shimazaki, Tomomi; Xu, Jinliang; Higuchi, Yuji; Ozawa, Nobuki; Sato, Kazuhisa; Hashida, Toshiyuki; Kubo, Momoji

doi:10.1063/1.4869515

Cited by 18 publications

(14 citation statements)

References 50 publications

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“…Sakanoi and co-workers used density functional theory to calculate the Youngs modulus (221.8 GPa) and fracture strength (22.7 GPa) of CeO 2 . 16 This compares with 175 GPa (Youngs modulus) and 0.25 GPa (fracture strength) measured experimentally. They attributed the difference in fracture strength to the presence of cracks that were not included in the structural model; combined with Griffith theory, which modifies the ideal fracture strength as a function of crack length (taken as 20 mm), they predicted that the fracture strength reduces to 0.5 GPa -in close accord with experiment.…”

Section: Poissons Ratiossupporting

confidence: 50%

“…Experimentally measure values 15 are also reported in Table 1 together with density functional theory calculations on fully dense ceria. 16 Stress-strain curves, for the hexagonal pore system without dislocation under uniaxial compression, Fig. 9, reveal near linear elastic regions followed by plastic deformation and collapse of the nanoarchitecture.…”

Section: Mechanical Propertiesmentioning

confidence: 95%

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Mechanical properties of mesoporous ceria nanoarchitectures

Sayle

Inkson

Möbus

et al. 2014

Phys. Chem. Chem. Phys.

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Architectural constructs are engineered to impart desirable mechanical properties facilitating bridges spanning a thousand meters and buildings nearly 1 km in height. However, do the same 'engineering-rules' translate to the nanoscale, where the architectural features are less than 0.0001 mm in size? Here, we calculate the mechanical properties of a porous ceramic functional material, ceria, as a function of its nanoarchitecture using molecular dynamics simulation and predict its yield strength to be almost two orders of magnitude higher than the parent bulk material. In particular, we generate models of nanoporous ceria with either a hexagonal or cubic array of one-dimensional pores and simulate their responses to mechanical load. We find that the mechanical properties are critically dependent upon the orientation between the crystal structure (symmetry, direction) and the pore structure (symmetry, direction).

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Section: Poissons Ratiossupporting

confidence: 50%

Section: Mechanical Propertiesmentioning

confidence: 95%

Mechanical properties of mesoporous ceria nanoarchitectures

Sayle

Inkson

Möbus

et al. 2014

Phys. Chem. Chem. Phys.

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“…[180,288] Fracture strength and toughness largely depend on flaws, cracks, and voids; thus, variability in solid-electrolyte manufacturing can have a catastrophic effect. [275,289,70,76,179,257,[280][281][282][283][284][285][286][287] Polycrystalline ceramic oxides typically exhibit hardness and fracture toughness in the range of 0.8-26 GPa and ≈1.5-15 MPa m 1/2 , respectively. [276,290,291] The garnet LLZO, perovskite LLTO, and NASICON-type oxide LATP are stiff (E ≈ 100-200 GPa) with hardness values of 6.8-9.9 GPa (depending on the grain size and porosity) with a single-crystal hardness of ≈9.1, [178,179] ≈9.5, [268,292] and 7.1 GPa, [268] respectively, and an average fracture toughness of ≈1.25, ≈0.92, and ≈1.1 MPa m 1/2 , respectively (relative density >97%) (Figure 3).…”

Section: Oxidesmentioning

confidence: 99%

“…[180] Hardness is a global property depending not only on the crystal structure and bonding [293] but also on the microstructure, i.e., the porosity, grain size, defects, flaws, cracks, voids, grain boundaries, inhomogeneity, and secondary phases (as well as probe size). [178,257,275,289] Cubic Ta-doped LLZO (relative density 92%-98%) exhibited large scatter in the single-crystal hardness, ranging from ≈9-12 GPa (the large scatter was related to surface roughness); however, once considering microstructure features, the effective hardness was unified at ≈5-6 GPa. [119] Recently, the microscopic/local hardness of LLZO was assessed using the micro-pillar indentation splitting method and was determined to be ≈8.5 GPa (with a fracture toughness of 0.99 MPa m 1/2 ).…”

Section: Oxidesmentioning

confidence: 99%

Solid‐State Li–Metal Batteries: Challenges and Horizons of Oxide and Sulfide Solid Electrolytes and Their Interfaces

Kim

Balaish

Wadaguchi

et al. 2020

Advanced Energy Materials

406

355

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lightweight, and compact and allow for versatile device geometries. They must also be scalable and offer high energy density to provide improved packing efficiency and longer device operation. Although both Ni-MH batteries and LIBs have been commercialized since the 1990s, [1] LIBs possess twice the gravimetric/volumetric energy density (250 Wh kg −1 /700 Wh L −1 vs 170 Wh kg −1 /350 Wh L −1 ), [2] higher battery voltage (3.7 V vs 1.2 V), and longer cycle life with lower self-discharge, [3] contributing tremendously to the proliferation of portable electronic devices (e.g., mobile phones, laptops, cameras, tablets) as well as emerging new technologies such as wearable electronic devices (e.g., smart watches and sport-related tracking devices). Their high gravimetric/ volumetric energy density, [2] excellent cycle life (thousands of cycles), and lack of the memory effect have positioned LIBs as state-of-the-art power sources and one of the greatest successes of modern electrochemistry, revolutionizing the way we acquire, process, transmit, and share information globally. Nevertheless, advances in battery energy density, safety, costs, and flexibility in shape and size are still needed to keep up with the rapidly growing demand for devices with even longer runtime as well as real-time data collection and transmission capabilities in addition to increasingly energy-demanding applications such as electric vehicles (EVs) and electricity grid storage. Even though LIBs were first commercialized in all electric vehicles (EVs) in 2010 and also emerged for grid application in the same time frame, the low energy density (≈250 Wh kg −1 ) and high average cost (≈$156 kWh −1 in 2019) of conventional LIBs do not meet the requirements for advanced EVs and grid-scale energy storage. [4][5][6] Specifically, the driving range per charge (miles), which is related to the energy density of each cell, and the cost are important parameters for EVs. For example, one 85 kWh battery pack in a Tesla Model S requires 7104 LIB cells, with an energy density of 265 Wh kg −1 , providing an average range of 250 miles, which is ahead of the range of other EVs but still behind the target of 375 miles. [4] In grid-scale applications, LIBs can be used for various tasks: frequency regulation, peak shaving, load leveling, and large-scale integration of renewable energies, with specific properties generally required for each task. For frequency regulation, LIBs need to provide a fast response, high rate performance, and high-power capability,The introduction of new, safe, and reliable solid-electrolyte chemistries and technologies can potentially overcome the challenges facing their liquid counterparts while widening the breadth of possible applications. Through tech-historic evolution and rationally analyzing the transition from liquidbased Li-ion batteries (LIBs) to all-solid-state Li-metal batteries (ASSLBs), a roadmap for the development of a successful oxide and sulfide-based ASSLB focusing on interfacial challenges is introduced, while accounting ...

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“…Studies have shown [19][20][21][22] that the roof of the working face tends to fracture structure, which is closely related to the microstructure of the material and the state of the section coal pillar. The method of simulating experiments using physical similar materials can well restore the roof fracture structure of the working face.…”

Section: Model Of Similar Designmentioning

confidence: 99%

Study on the Fracture Law of Inclined Hard Roof and Surrounding Rock Control of Mining Roadway in Longwall Mining Face

et al. 2020

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In the inclination direction, the fracture law of a longwall face roof is very important for roadway control. Based on the W1123 working face mining of Kuangou coal mine, the roof structure, stress and energy characteristics of W1123 were studied by using mechanical analysis, model testing and engineering practice. The results show that when the width of W1123 is less than 162 m, the roof forms a rock beam structure in the inclined direction, the floor pressure is lower, the energy and frequency of microseismic (MS) events are at a low level, and the stability of the section coal pillar is better. When the width of W1123 increases to 172 m, the roof breaks along the inclined direction, forming a double-hinged structure, the floor pressure is increased, and the frequency and energy of MS events also increases. The roof gathers elastic energy release, and combined with the MS energy release speed it can be considered that the stability of the section coal pillar is better. As the width of W1123 increases to 184 m, the roof in the inclined direction breaks again, forming a multi-hinged stress arch structure, and the floor pressure increases again. MS high-energy events occur frequently, and are not conducive to the stability of the section coal pillar. Finally, through engineering practice we verified the stability of the section coal pillar when the width of W1123 was 172 m, which provides a basis for determining the width of the working face and section coal pillar under similar conditions.

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Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations

Cited by 18 publications

References 50 publications

Mechanical properties of mesoporous ceria nanoarchitectures

Mechanical properties of mesoporous ceria nanoarchitectures

Solid‐State Li–Metal Batteries: Challenges and Horizons of Oxide and Sulfide Solid Electrolytes and Their Interfaces

Study on the Fracture Law of Inclined Hard Roof and Surrounding Rock Control of Mining Roadway in Longwall Mining Face

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