Statics and dynamics of interlayer interactions in the dense high-pressure graphite compound<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiC</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Bindra, Chetna; Nalimova, V.A.; Sklovsky, Dmitry E.; Kamitakahara, W. A.; Fischer, J. E.

doi:10.1103/physrevb.57.5182

Cited by 19 publications

(10 citation statements)

References 21 publications

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“…C 11 compares reasonably with previously calculated value 40 where it deviates by 7%. Our GGA-PBE-calculated C 33 value is within 6% of the experimental value of Fischer and co-workers, 33,69 while it departs from the data of Zabel et al 101 by 26%. The strong interaction in LiC 6 has led to a 31% increase of C 33 as compared to graphite.…”

Section: ͑7͒contrasting

confidence: 39%

“…The latter results were also reported from neutron and x-ray scattering measurements. 69,70 Several theoretical investigations of the electronic structure for LiC 6 , such as PP calculations, 57,71-75 have been carried out. The valence charge density of LiC 6 was evaluated 73 based on earlier band structure calculations by Holzwarth et al 72 using the KKR technique.…”

Section: Introductionmentioning

confidence: 99%

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Structural and electronic properties of lithium intercalated graphiteLiC6

Kganyago¹,

Ngoepe²

2003

Phys. Rev. B

144

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We calculate the lattice properties and electronic structure of graphite and LiC 6 within the most widely used density-functional theory implementation, the local density approximation ͑LDA͒. Improvements to the LDA in the form of a generalized gradient approximation ͑GGA͒ are explored. Structural parameters predicted by the LDA, as expected, underestimate experiment within a 1%-2% margin of accuracy. The GGA does not give a good account in the prediction of lattice parameter c, especially in graphite, although it does give a reliable description of LiC 6 . The effect on intercalating lithium into graphite, where charge transfer from lithium to carbon layers ͑graphenes͒ is expected, is discussed from the valence charge density, partial density of states, and energy band structure plots. The latter plot is also compared with inelastic neutron scattering results and low-energy electron diffraction results. We extend this work by calculating the elastic constants and bulk modulus for both graphite and LiC 6 structures. These results are in excellent agreement with the available experimental data. The calculated hydrostatic pressure dependence of the crystal structures is also found to be in good agreement with the results of high-resolution x-ray structural studies and with other experimental data as well as with other calculations. The analysis of electronic structure at 0 GPa ͑ambient pressure͒ is used to resolve inconsistencies between previous LDA calculations.

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Section: ͑7͒contrasting

confidence: 39%

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of lithium intercalated graphiteLiC6

Kganyago¹,

Ngoepe²

2003

Phys. Rev. B

144

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“…Interestingly, the order of magnitude for the equivalent coefficient of thermal expansion of the cell is similar to that of a polyethylene and a polypropylene [34] (main materials for a separator [33]), while the coefficient of thermal expansion of host materials and electrodes is much smaller than that for the cell [16][17][18]. The coefficient of thermal expansion for a polyethylene is between 10 -4 and 310 -3 K -1 , and the coefficient of thermal expansion for polypropylene is 6.510 -5 to 0.910 -3 K -1 [40].…”

Section: Thermal Behavior Of the Cellmentioning

confidence: 93%

“…[43] (not shown here for the sake of brevity). The coefficients of thermal expansion for the current collectors and the graphite anode are assumed to be 2.3·10 -5 K -1 and 5.5·10 -5 K -1 [16]. The coefficient of thermal expansion for the NMC cathode is assumed to be the same as that for graphite (because the coefficient of thermal expansion for the NMC cathode is not available).…”

Section: Thermal Behavior Of the Cellmentioning

confidence: 99%

“…This volume change causes additional periodic thermal stress during operation and affects the lifespan of the cells and packs. Therefore, many efforts have been devoted to characterize the thermal expansion of the host materials in micro-scale [16][17][18]. These studies provide a useful foundation for understanding the thermal characteristics of the active materials.…”

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confidence: 99%

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A novel thermal swelling model for a rechargeable lithium-ion battery cell

Epureanu

2016

Journal of Power Sources

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The thermal swelling of rechargeable lithium-ion battery cells is investigated as a function of the charge state and the charge/discharge rate. The thermal swelling shows significant dependency on the state of charge and the charge rate. The thermal swelling follows a quadratic form at low temperatures, and shows linear characteristics with respect to temperature at high temperatures in free-swelling conditions. Moreover, the equivalent coefficient of thermal expansion is much larger than that of each electrode and host materials, suggesting that the separator and the complex shape of the cell play a critical role in thermal expansion. Based on the experimental characterization, a novel thermal swelling model is proposed. The model introduces an equivalent coefficient of thermal expansion for the cell and also considers the temperature distribution throughout the battery by using heat transfer theory. The comparison between the proposed model and experiments demonstrates that the model accurately predicts thermal swelling at a variety of charge/discharge rates during operation and relaxation periods. The © 2015. This manuscript version is made available under the Elsevier user license http://www.elsevier.com/open-access/userlicense/1.0/ model is relatively simple yet very accurate. Hence, it can be useful for battery management applied to prolong the cycle life of cells and packs. Keywords Lithium-ion battery; phase transition; swelling; thermal expansion; the coefficient of thermal expansion 1. Introduction Concerns for energy security, instability in world oil markets, and limitations of carbon emissions have accelerated the development of eco-friendly, high-efficiency automobiles. This drives automobile industries toward the development of vehicle electrification technology.Electrified vehicles currently use lithium-ion (Li-ion) batteries as the reversible power source.Li-ion batteries have advantages such as high power/energy density, high potential, and low selfdischarge rate. They are also environmentally friendly and have a long life cycle [1][2][3].While vehicle electrification with the advent of the Li-ion batteries [4] enhances fuel efficiency and reduces CO 2 emissions, many challenges still exist when using Li-ion batteries such as their limited performance at low temperatures [5] and their thermal runaway [6]. Especially, extensive research on vehicle electrification has been driven by stringent safety standards for air and ground applications. Therefore, recent research focuses on the thermal distribution and the heat dissipation of Li-ion battery packs [7,8] as elevated temperatures not only can cause thermal runaway but can also degrade battery life. A variety of heat transfer models have been created

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Inhomogeneous Aging in Lithium‐Ion Batteries Caused by Temperature Effects

2022

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Lithium‐ion batteries (LIBs) are widely used as electrochemical energy storage devices due to their advantages in energy and power density as well as their reliability. One research focus is the cyclic lifetime of LIB, where the influence of thermal conditions during cycling is not yet completely understood. In previous publications, investigations on the cyclic aging behavior of LIB under various thermal boundary conditions are presented, including defined temperature gradients and temperature transients. Thereupon, herein, the results of cell openings and an extensive postmortem study with analyses of scanning electron micrographs, electrode thickness, X‐ray diffraction, and inductively coupled plasma optical emission spectroscopy are presented, evaluated, and correlated with the thermal conditions. The results reveal significant variations on the electrode and atomic scale for the different thermal boundary conditions during cycling. The electrodes exposed to a temperature gradient exhibit an inhomogeneous distribution of aging behavior that directly correlates with the local temperature. Cycling with superimposed transient temperatures reveals fundamentally different aging effects. With this knowledge, critical temperature conditions can be avoided in applications to prolong cyclic lifetime.

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Statics and dynamics of interlayer interactions in the dense high-pressure graphite compoundLiC2

Cited by 19 publications

References 21 publications

Structural and electronic properties of lithium intercalated graphiteLiC6

Structural and electronic properties of lithium intercalated graphiteLiC6

A novel thermal swelling model for a rechargeable lithium-ion battery cell

Inhomogeneous Aging in Lithium‐Ion Batteries Caused by Temperature Effects

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