What determines the interfacial configuration of Nb/Al2O3 and Nb/MgO interface

Du, Jinlong; Fang, Yong; Fu, Engang; Ding, Xiangdong; Kobayashi, Yu; Wang, Y. G.; Wang, Y. Q.; Baldwin, J. Kevin; Wang, P. P.; Bai, Qingwen

doi:10.1038/srep33931

Cited by 28 publications

(8 citation statements)

References 51 publications

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“…The interfacial binding energy, defined as the reversible energy required to separate the interface into two free surfaces, is considered as a fundamental quantity to characterize the strength and stability of the substrate/epitaxy interfaces, reflecting the ability of the epitaxial crystal growth. − In order to calculate the interfacial binding energy at the interfaces mentioned in Table , four LAO/LLTO coherent interface models (shown in Figure ) were selected to build the heterostructure interface as follows: for the LAO{100}–LLTO{100} heterostructure, a 1 × 1 unit cell of LAO{100} with a 2D rectangular cell of 7.56 × 7.56 Å and a 1 × 1 unit cell of LLTO{100} with a 2D rectangular cell of 7.75 × 7.75 Å were chosen. The lattice mismatch (where u and v indicate the two orthogonal directions on the plane surface) was as follows: δ u = δ v = −2.51%.…”

Section: Resultsmentioning

confidence: 99%

Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers

Wang

Oliveira

Andreeta

et al. 2021

Crystal Growth & Design

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Perovskite La 0.557 Li 0.330 TiO 3 (LLTO) has been considered as one of the most promising solid-state electrolytes for lithium-ion batteries because of its high bulk ionic conductivity at room temperature (∼10 −3 S/cm). However, the full potential of this compound, as a ceramic electrolyte, is limited by the low ionic conductivity of the grain boundary (<10 −5 S/cm). One way to avoid the grain boundary barrier is to introduce LLTO crystals connecting the two electrodes. In this work, using LaAlO 3 (LAO) single-crystal fibers as seeds, the conditions for oriented crystal growth of the LLTO compound, inside a bulk ceramic, are presented and discussed for different crystallographic directions ([100], [110], and [111]). The relationship between the LLTO crystal region and sintering parameters was investigated in detail, and a maximum growth rate was obtained using a [111]-oriented LAO singlecrystal fiber. It is also shown that anisotropic epitaxial growth behaviors of LLTO crystals, in the LLTO/LAO composites, could be explained by morphological analysis and DFT simulations. The successful implementation of controllable LLTO crystal growth provides a feasible design for new solid-state electrolytes.

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Section: Resultsmentioning

confidence: 99%

Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers

Wang

Oliveira

Andreeta

et al. 2021

Crystal Growth & Design

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“…It should be noted that enough low values of the work of separation were calculated earlier in several papers, if oxide is terminated by one oxygen layer. For example, W sep equal to 1.37 J/m 2 was obtained at the Nb(110)/Al 2 O 3 (1120) O interface [48] while the value is one order more at the Nb(110)/Al 2 O 3 (1120) 2O one [49]. In the case of the U(110)/Al 2 O 3 (1120) O interface, the value of 1.90 J/m 2 was calculated, but 11.5 J/m 2 was obtained at the U(110)/Al 2 O 3 (1120) 2O interface [50].…”

Section: Surface Energymentioning

confidence: 97%

First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

Бакулин

Kulkov

Kulkova

et al. 2020

Metals

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The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix.

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“…Instead, if the interface becomes atomically chemically graded, structural features like lattice parameters change gradually. Misfit dislocations will be distributed across several planes at the interface rather than being accumulated at one plane 9 . Such gradual variation can result in unusual thermal conductivity across the interface.…”

Section: Introductionmentioning

confidence: 99%

On the Origin of Chemically Graded Metal/Ceramic Interface

Gollapalli

Kishor

Yadav

2022

Preprint

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A gradual variation in chemical composition at an atomic level in a metal/ceramic interface would result in a gradual variation in structural features that can give rise to unusual properties of the heterostructure. One of the ways such atomic-level chemical gradation can be achieved is by diffusion of anions from ceramic to metal. This process is perceived to be unfavorable because it requires the creation of anion vacancies in ceramic and anion interstitials in metal. We use the sum of C, N, or O vacancy formation energy in ceramics and their interstitial formation energy in metals to assess the possibility of migration of anions across the metal/ceramic interface, leading to an atomically chemically graded interface. We use the first-principles density functional theory to calculate the driving force for a few scientifically and technologically important metal/ceramic systems: a combination of 10 metals (M=Ti, Zr, Hf, V, Nb, Ta, Mg, Al, Cr, and Fe) and corresponding 30 ceramics MaXb (X=C, N, and O). The metal/ceramic systems that favor chemical gradation have metals from group IVB and VB mainly due to the large negative interstitial formation energies.

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What determines the interfacial configuration of Nb/Al2O3 and Nb/MgO interface

Cited by 28 publications

References 51 publications

Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers

Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers

First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

On the Origin of Chemically Graded Metal/Ceramic Interface

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What determines the interfacial configuration of Nb/Al2O3 and Nb/MgO interface

Cited by 28 publications

References 51 publications

Oriented Crystal Growth of La0.557Li0.330TiO3 in Bulk Ceramics Induced by LaAlO3 Single-Crystal Fibers

Oriented Crystal Growth of La0.557Li0.330TiO3 in Bulk Ceramics Induced by LaAlO3 Single-Crystal Fibers

First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

On the Origin of Chemically Graded Metal/Ceramic Interface

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Product

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Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers

Oriented Crystal Growth of La_0.557Li_0.330TiO₃ in Bulk Ceramics Induced by LaAlO₃ Single-Crystal Fibers