A highly asymmetric interfacial superstructure in WC: expanding the classic grain boundary segregation and new complexion theories

Luo, Zhishan; Hu, Chia-Ren; Xie, Lin; Nie, Heng–Yong; Xiang, Congying; Gu, Xiaolong; He, Jiaqing; Zhang, Wenqing; Yu, Zhiyang; Luo, Jian

doi:10.1039/c9mh00969h

Cited by 31 publications

(24 citation statements)

References 38 publications

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“…This series of For Li-M systems, however, the interfacial coefficient f(h) should be more complex than the overly simplified "hard spheres" model due to strong Li-M bonding, so we do not expect a simple series of Dillon-Harmer complexions to occur in a sequence. Here, reconstruction like those observed in the Ni-Bi 65,66 , Cu-Bi 76 , Al-Cu 77 , Si-Au 73,78 , or transition metal doped WC 79 are expected (with possibly even more complexity and diversity). Disordered interfacial phases (nanoscale amorphous-like intergranular films) similar to those observed in W-Ni 80,81 , Mo-Ni 82 ,…”

Section: Thermodynamically-controlled Interfacial Engineering: a New supporting

confidence: 62%

A Perspective on interfacial engineering of lithium metal anodes and beyond

Yan

Whang²,

Wei

et al. 2020

Applied Physics Letters

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This perspective reviews interfacial engineering of lithium metal anodes. Critical issues and open scientific questions related to coatings on the lithium metal anode are discussed. Essential features for ideal coatings, especially those that can potentially enable lithium plating underneath the coating, are highlighted. While most existing approaches use kinetic control to regulate coating thickness, here we offer a new perspective on thermodynamically-controlled interfacial engineering, focusing on spontaneously-formed 2D interfacial phases (also known as "complexions"). This approach has been applied to other battery systems but has yet to be realized for the lithium metal anodes.

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Section: Thermodynamically-controlled Interfacial Engineering: a New supporting

confidence: 62%

A Perspective on interfacial engineering of lithium metal anodes and beyond

Yan

Whang²,

Wei

et al. 2020

Applied Physics Letters

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“…Moreover, the L0 layer provides a similar octahedral coordination compared with that of TiC, while the L

layer offers a distorted octahedral coordination. It helps to explain the preferential segregation of Ti in the L0 layer (versus the L

layer) from the consideration of coordination environments ( 17 ).…”

Section: Discussionmentioning

confidence: 99%

“…The Kohn-Sham equations were solved by using the projected-augmented wave method ( 47 , 48 ). The nonlocal optB86b-vdW functional was selected for structural optimization of WC interfacial structures based on prior work ( 17 ). Because of the large crystal structure, the Brillouin zone integrations were sampled on a Γ-centered 1 × 1 × 1 grid.…”

Section: Methodsmentioning

confidence: 99%

“…The vacuum region is set to ~12 Å to isolate the interactions between WC and Co slabs. The generalized gradient approximation + U method with U = 3.0 and J = 1.0 eV were considered for Ti d -electrons ( 17 ), U = 3.25 and J = 1.0 eV were considered for V d -electrons ( 40 ), and U = 3.7 and J = 1.0 eV were considered for Cr d -electrons ( 40 ). The fully optimized structures were used to perform static calculations for electronic structure under a Γ-centered 2 × 2 × 1 grid.…”

Section: Methodsmentioning

confidence: 99%

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Interfacial superstructures and chemical bonding transitions at metal-ceramic interfaces

Yang

Xiang

et al. 2021

Sci. Adv.

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Metal-ceramic interfaces are scientifically interesting and technologically important. However, the transition of chemical bonding character from a metal to a nonoxide ceramic is not well understood. The effects of solute segregation and interfacial structural transitions are even more elusive. In this study, aberration-corrected electron microscopy is combined with atomic-resolution energy-dispersive x-ray and electron energy loss spectroscopy to investigate Ti-, V-, and Cr-segregated WC-Co interfaces as model systems. The experiments reveal the general anisotropic formation of reconstructed trilayer-like superstructures with segregant-specific compositional profiles that facilitate the transition from covalent to metallic electronic structures. Density functional theory calculations confirm the gradual increasing metallicity from WC to Co in the interfacial trilayers via increasing metallic solute concentration. This study uncovers unprecedented details of the sophisticated interfacial superstructures at metal-ceramic interfaces. It sheds light on how a metal transits to a ceramic at a “general” interface with strong segregation.

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“…Hu et al found a temperature dependent segregation behavior including a first order congruent transition at low temperatures in a planar Au-doped Si GB using atomistic calculations [14]. Very recently, a complex co-segregation pattern including segregation induced symmetry changes and order losses at a planar WC grain boundary was discovered [15]. A comprehensive review on evidence of grain boundary transitions can be found in a recent review article [16].…”

mentioning

confidence: 99%

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

Peter¹,

Frolov²,

Duarte³

et al. 2018

Phys. Rev. Lett.

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We show that chemistry can be used to trigger a nanofaceting transition. In particular, the segregation of Ag to an asymmetric tilt grain boundary in Cu is investigated. Aberration-corrected electron microscopy reveals that annealing the bicrystal results in the formation of nanometer-sized facets composed of preferentially Ag-segregated symmetric Σ5f210g segments and Ag-depleted f230g=f100g asymmetric segments. Our observations oppose an anticipated trend to form coarse facets. Atomistic simulations confirm the nanofacet formation observed in the experiment and demonstrate a concurrent grain boundary phase transition induced by the anisotropic segregation of Ag.

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A highly asymmetric interfacial superstructure in WC: expanding the classic grain boundary segregation and new complexion theories

Abstract: The discovery of a grain boundary superstructure with highly asymmetric and off-the-center segregation, along with interfacial disordering and symmetry change on the opposite sides, extends our knowledge of grain boundary segregation and complexions.

Cited by 31 publications

References 38 publications

A Perspective on interfacial engineering of lithium metal anodes and beyond

A Perspective on interfacial engineering of lithium metal anodes and beyond

Interfacial superstructures and chemical bonding transitions at metal-ceramic interfaces

Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper

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