Determination of the of Rate Cross Slip of Screw Dislocations

Vegge, Tejs; Rasmussen, T.; Leffers, T.; Pedersen, O.B.; Jacobsen, Karsten Wedel

doi:10.1103/physrevlett.85.3866

Cited by 68 publications

(44 citation statements)

References 26 publications

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“…Within harmonic transition state theory (hTST) [10], the pre-exponential factor depends only on the eigenfrequencies of the initial and transition states; hTST has previously been shown to be able to describe complex systems and elevated temperatures [11,12]. We use the nudged elastic band (NEB) [13] path technique to accurately locate the transition states for the hydrogen dynamics.…”

Section: Calculational Setupmentioning

confidence: 99%

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Shi

Voss

Jacobsen

et al. 2007

Journal of Alloys and Compounds

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Section: Calculational Setupmentioning

confidence: 99%

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Shi

Voss

Jacobsen

et al. 2007

Journal of Alloys and Compounds

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“…21 The quantum nature of the hydrogen atoms must also be considered. The desorption of hydrogen from MgH 2 only occurs readily at temperature above 300°C, where quantum tunneling is no longer significant (above the cross-over temperature), but the quantization of levels could still be important.…”

Section: A Transition State Theorymentioning

confidence: 99%

Locating the rate-limiting step for the interaction of hydrogen withMg(0001)using density-functional theory calculations and rate theory

2004

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The dissociation of molecular hydrogen on a Mg͑0001͒ surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate is investigated using Density Functional Theory (DFT) calculations and rate theory. The minimum energy path and corresponding transition states are located using the nudged elastic band method, and rates of the activated processes are calculated within the harmonic approximation to transition state rate theory, using both classical and quantum partition functions based atomic vibrational frequencies calculated by DFT. The dissociation/recombination of H 2 is found to be rate-limiting for the ab-and desorption of hydrogen, respectively. Zero-point energy contributions are found to be substantial for the diffusion of atomic hydrogen, but classical rates are still found to be within an order of magnitude at room temperature.

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“…The energy barrier, 4 , in both the Lithium diffusion and polaronic (hole and electron) hopping is calculated using the climbing image nudged elastic band method (CI-NEB) 27,28,29 . All ground state energies are determined when Hellmann-Feynman forces is less than 0.03 eV/Å.…”

Section: Introductionmentioning

confidence: 99%

Role of Li₂O₂@Li₂CO₃ Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

et al. 2015

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The formation and oxidation of the main discharge product in non-aqueous secondary Li-O 2 batteries, i.e. Li ) O ) , has been studied intensively, but less attention has been given to the formation of cathode electrolyte interfaces (CEI), which can significantly influence the performance of the Li-O 2 battery. Here, we apply density functional theory with the Hubbard U correction (DFT+U) and non-equilibrium Green's function (NEGF) methods to investigate the role of Li ) O ) @Li ) CO , interface layers on the ionic and electronic transport properties at the oxygen electrode. We show that, e.g., lithium vacancies accumulate at the peroxide part of the interface during charge, reducing the coherent electron transport by 2-3 orders of magnitude compared to pristine Li ) O ) . During discharge Li ) O ) @Li ) CO , interfaces may, however, provide an alternative inplane channel for fast electron polaron hopping that could improve the electronic conductivity and ultimately increase the practical capacity in non-aqueous Li-O 2 batteries.

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Determination of the of Rate Cross Slip of Screw Dislocations

Cited by 68 publications

References 26 publications

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Locating the rate-limiting step for the interaction of hydrogen withMg(0001)using density-functional theory calculations and rate theory

Role of Li₂O₂@Li₂CO₃ Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

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Determination of the of Rate Cross Slip of Screw Dislocations

Cited by 68 publications

References 26 publications

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Locating the rate-limiting step for the interaction of hydrogen withMg(0001)using density-functional theory calculations and rate theory

Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li–Air Batteries

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Role of Li₂O₂@Li₂CO₃ Interfaces on Charge Transport in Nonaqueous Li–Air Batteries