Search Results - "Du, Yaojun A."

Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study by Du, Yaojun A., Rogal, Jutta, Drautz, Ralf

“…Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects…”
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Computer modeling of lithium phosphate and thiophosphate electrolyte materials by Holzwarth, N.A.W., Lepley, N.D., Du, Yaojun A.

“…In this work, several lithium phosphate and thiophosphate materials are modeled to determine their optimized lattice structures, their total energies, and…”
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As vacancies, Ga antisites, and Au impurities in zinc blende and wurtzite GaAs nanowire segments from first principles by Du, Yaojun A., Sakong, Sung, Kratzer, Peter

“…In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional theory calculations. These…”
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Electronic and Structural Differences between Wurtzite and Zinc Blende InAs Nanowire Surfaces: Experiment and Theory by Hjort, Martin, Lehmann, Sebastian, Knutsson, Johan, Zakharov, Alexei A, Du, Yaojun A, Sakong, Sung, Timm, Rainer, Nylund, Gustav, Lundgren, Edvin, Kratzer, Peter, Dick, Kimberly A, Mikkelsen, Anders

“…We determine the detailed differences in geometry and band structure between wurtzite (Wz) and zinc blende (Zb) InAs nanowire (NW) surfaces using scanning…”
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Atomistic modeling of the Au droplet–GaAs interface for size-selective nanowire growth by Sakong, Sung, Du, Yaojun A., Kratzer, Peter

“…Density functional theory calculations within both the local density approximation and the generalized gradient approximation are used to study Au-catalyzed…”
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Interface defects and impurities at the growth zone of Au-catalyzed GaAs nanowire from first principles by Sakong, Sung, Du, Yaojun A., Kratzer, Peter

“…The defects and impurities at the interface of a Au‐catalyzed GaAs nanowire have been studied by the first‐principles method. The interface is modeled by Au…”
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Energy landscape of silicon tetra-interstitials using an optimized classical potential by Du, Yaojun A., Lenosky, Thomas J., Hennig, Richard G., Goedecker, Stefan, Wilkins, John W.

“…Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon…”
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First-principles study of LiPON and related solid electrolytes by Du, Yaojun A., Holzwarth, N. A. W.

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First-principles study on the interaction of H interstitials with grain boundaries in α - and γ -Fe by Du, Yaojun A., Ismer, Lars, Rogal, Jutta, Hickel, Tilmann, Neugebauer, Jörg, Drautz, Ralf

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Diffusion mechanisms for silicon di-interstitials by Du, Yaojun A., Hennig, Richard G., Wilkins, John W.

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Structures, Li+ mobilities, and interfacial properties of solid electrolytes Li sub(3)PS sub(4) and Li sub(3)PO sub(4) from first principles by Lepley, N D, Holzwarth, N A W, Du, Yaojun A

“…This work reports a computer modeling comparison of two solid electrolyte materials, Li sub(3) PO sub(4) and Li sub(3) PS sub(4), in terms of the bulk…”
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Structures, Li + mobilities, and interfacial properties of solid electrolytes Li 3 PS 4 and Li 3 PO 4 from first principles by Lepley, N. D., Holzwarth, N. A. W., Du, Yaojun A.

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Fast diffusion mechanism of silicon tri-interstitial defects by Du, Yaojun A., Barr, Stephen A., Hazzard, Kaden R. A., Lenosky, Thomas J., Hennig, Richard G., Wilkins, John W.

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Effects of O vacancies and N or Si substitutions on Li + migration in Li 3 PO 4 electrolytes from first principles by Du, Yaojun A., Holzwarth, N. A. W.

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Mechanisms of Li + diffusion in crystalline γ - and β − Li 3 P O 4 electrolytes from first principles by Du, Yaojun A., Holzwarth, N. A. W.

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As vacancies, Ga antisites and Au impurities in Zincblende and Wurtzite GaAs nanowire segments from first principles by Du, Yaojun A, Sakong, Sung, Kratzer, Peter

“…Phys. Rev. B 87, 075308 (2013) In this paper some specific issues related to point defects in GaAs nanowires are addressed with the help of density functional…”
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Diffusion of hydrogen within idealised grains of bcc-Fe: A kinetic Monte Carlo study by Du, Yaojun A, Rogal, Jutta, Drautz, Ralf

“…Phys. Rev. B 86(2012 174110 Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of…”
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Comparison of the electronic structures of four crystalline phases of Fe P O 4 by Tang, Ping, Holzwarth, N. A. W., Du, Yaojun A.

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Energy landscape of silicon tetra-interstitials using an optimized classical potential : Large-scale simulations in materials science by DU, Yaojun A, LENOSKY, Thomas J, HENNIG, Richard G, GOEDECKER, Stefan, WILKINS, John W

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Fast Diffusion Mechanism of Silicon Tri-interstitial Defects by Du, Yaojun A, Barr, Stephen A, Hazzard, Kaden R. A, Lenosky, Thomas J, Hennig, Richard G, Wilkins, John W

“…We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band…”
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