The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

Yang, Xiaoyong; Lu, Yong; Zhang, Ping

doi:10.1063/1.4919602

Cited by 13 publications

(6 citation statements)

References 32 publications

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“…It can obviously be observed that there is a linear relationship between

and

. This indicates that the obtained diffusion coefficients follow the Arrhenius equation, which is similar to other research results [ 62 , 63 ] rather than meeting that from Equation (15). The slope

corresponds to the negative of the macroscopic migration energy barrier

.…”

Section: Results Of Dft and Kmc Calculationssupporting

confidence: 91%

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An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Zhong

Yang

et al. 2017

Materials

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The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex.

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“…It can obviously be observed that there is a linear relationship between

and

. This indicates that the obtained diffusion coefficients follow the Arrhenius equation, which is similar to other research results [ 62 , 63 ] rather than meeting that from Equation (15). The slope

corresponds to the negative of the macroscopic migration energy barrier

.…”

Section: Results Of Dft and Kmc Calculationssupporting

confidence: 91%

“…Generally, according to the Arrhenius law the diffusion coefficient as a function of temperature is estimated as: [ 62 , 63 ]

…”

Section: Results Of Dft and Kmc Calculationsmentioning

confidence: 99%

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Zhong

Yang

et al. 2017

Materials

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“…, as shown in Fig.11(b). It indicates that the temperature dependence of D Li could be described by the Arrhenius law[63,64], 𝐷 Li (𝑇) = 𝐷 0 exp (−𝐸 A /𝑘 B 𝑇).…”

mentioning

confidence: 99%

Adsorption and ultrafast diffusion of lithium in bilayer graphene:Ab initioand kinetic Monte Carlo simulation study

Zhong

et al. 2019

Phys. Rev. B

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In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries. Based on energy barriers directly obtained from firstprinciple calculations for single-Li and two-Li intercalated BLG, a new equation was deduced for predicting energy barriers considering Lis interactions for multi-Li intercalated BLG. Our calculated results indicate that Li energetically prefers to intercalate within rather than adsorb outside the bilayer graphene. Additionally, lithium exists in cationic state in the bilayer graphene.More excitingly, ultrafast Li diffusion coefficient (~10 −5 cm 2 s −1 ) within AB-stacked BLG near room temperature was obtained, which reproduces the ultrafast Li diffusion coefficient measured in recent experiment. However, ultrafast Li diffusion was not found within AA-stacked BLG near room temperature. The analyses of potential distribution indicate that the stacking structure of BLG greatly affects its height of potential well within BLG, which directly leads to the large difference in Li diffusion. Furthermore, it is found that both the interaction among Li ions and the stacking structure cause Li diffusion within AB-stacked BLG to exhibit directional preference. Finally, the temperature dependence of Li diffusion is described by the Arrhenius law. These findings suggest that the stacking structure of BLG has an important influence on Li diffusion within BLG, and changing the stacking structure of BLG is one possible way to greatly improve Li diffusion rate within BLG. At last, it is suggested that AB-stacked BLG can be an excellent candidate for anode material in Lithium-ion batteries. Ⅰ. INTRODUCTIONThe performance of Lithium-ion batteries (LIBs) relies predominantly on the material properties of the electrodes. Advanced electrodes not only require high storage capacity but also require ultrafast charge/discharge rates, which are characterized by Lithium-ion diffusion coefficient. Carbon-based materials are at present the most commonly used negative electrode in LIBs. There are many studies on the structure of carbon atoms layer [1][2][3], and lithium adsorption in carbon-based materials [4][5][6][7][8].Experimental results have demonstrated that graphene nanosheets have a good cyclic performance, and possess capacity up to 460 mA h g -1 after 100 cycles [9]. Due to its high lithium storage capacity, high conductivity, and good mechanical flexibility, graphene has been regarded as a suitable candidate for electrode in LIBs [10,11]. However, the reported experimental Li diffusion coefficients span a very wide range, for example, from 10 −16 cm 2 s −1 to 10 −6 cm 2 s −1 for a variety of compositegraphite electrode architectures [12][13][14][15][16][17][18][19][20]. What affects Li diffusion? How to accelerate Li diffusion?These issues are not currently addressed. Therefore, in order to optimize the performance of negative electrode for LI...

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“…By definition, a transition state is characterized by the occurrence of one negative eigenvalue of the dynamical matrix. 3,28 The negative frequencies at −719.45 THz, −173.78 THz and −625.05 THz thus correspond to the transition stats along the BT → BT, BO → BT and BO → BO paths, respectively. Here the doublet modes at the positive frequencies correspond to the vibration of the helium atom perpendicular to the diffusion path, while the singlet mode at the imaginary frequency corresponds to the motion of the helium atom along the diffusion path.…”

Section: B Migration Energy Barriers Of Helium In α-Be Crystalmentioning

confidence: 99%

“…Due to the existence of vacancies or dislocations in the real crystal, the diffusion coefficients will be reduced to a great degree, as investigated in ZrC matrix. 34,35 The formation of helium bubbles would also enhance the probability of helum trapping. To this end, we have made a relevant test to elaborate the effects of the clustering behavior of two helium atoms which can be regarded as the first step to form the helium bubbles.…”

Section: Diffusion Coefficientsmentioning

confidence: 99%

First-principles study of migration and diffusion mechanisms of helium in α-Be

Yang

et al. 2016

AIP Advances

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The behavior of interstitial helium in α-Be has been studied with first-principles method. It is found that the most favored position for helium is the basal octahedral (BO) site, closely followed by the basal tetrahedral (BT) site, in agreement with previous predictions. The interaction energy between the helium and the neighborhood Be atoms and the deformation energy of α-Be matrix are calculated. The feasible minimum-energy pathways (MEP) of interstitial helium atoms in α-Be matrix and the corresponding atomic structures of the saddle points associated with the each MEP are investigated. The temperature-dependent diffusion coefficients have also been predicted. It is confirmed that the interstitial helium diffuses two-dimensionally at low temperatures; however, it can diffuse three-dimensionally at higher temperatures. Besides, the microscopic parameters in the pre-factor and activation energy of the diffusion coefficients are obtained. Both diffusion coefficients are higher than the available experiment data, which may attribute to the fact that under real condition the diffusion is not free, i.e. the actual α-Be matric has various defects and impurities which heavily affect the diffusion of helium. Therefore, our theoretical prediction is the upper bound for helium diffusion in α-Be matrix.

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The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

Cited by 13 publications

References 32 publications

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Adsorption and ultrafast diffusion of lithium in bilayer graphene:Ab initioand kinetic Monte Carlo simulation study

First-principles study of migration and diffusion mechanisms of helium in α-Be

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