A computational study of the effect of alloying additions on the stability of Ni/c-ZrO2 interfaces

Malyi, Oleksandr I.; Kulish, Vladimir; Bai, Kewu; Wu, Peng; Chen, Zhong

doi:10.1016/j.susc.2013.01.001

Cited by 11 publications

(8 citation statements)

References 33 publications

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“…1, which show that the symmetric sites (1, 1 0 ), (4, 4 0 ), (5, 5 0 ), (8, 8 0 ) have degenerate energies. The Sn atom prefers surface substitution, which is consistent with the experiments 24 and recent theoretical work about alloying additions on the Ni/c-ZrO 2 interfaces, 52,53 which shows that compared to alloying additions at the interfaces, it is thermodynamically more favorable for the dopant Sn is to segregate at the Ni surfaces. It is also found that the Sn atom does not favor the sites in the first Ni layer and the most stable substitution site is 2 and the minimum energy profiles for the sulfur diffusion processes shown in Fig.…”

Section: Model and Computation Methodssupporting

confidence: 87%

The mechanisms for the high resistance to sulfur poisoning of the Ni/yttria-stabilized zirconia system treated with Sn vapor

Zhang

Dong

et al. 2014

Phys. Chem. Chem. Phys.

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The mechanisms for the resistance to sulfur poisoning at the triple phase boundary (TPB) of the Ni/yttria-stabilized zirconia (YSZ) system treated with Sn vapor are studied using the first-principles method based on density functional theory. Models with Sn dopant or adsorbate are proposed. It is found that the TPB model of the Ni/YSZ system with Sn dopant in Ni can to some extent restrain the diffusion of sulfur from the Ni part to the interface O vacancy by forcing the sulfur atom to diffuse along a longer path, which increases the time for which sulfur remains at the Sn doped Ni surface and allows the O ion to diffuse to the O vacancy at the interface. Once the O ion diffuses to the O vacancy, it forms interface O(2-), which repels the sulfur adsorbate and eliminates the sulfur poisoning. However, as the barriers of sulfur diffusion to the vacancy are still small (0.25 eV or smaller), the Sn dopant in Ni does not efficiently eliminate the sulfur poisoning at the TPB. In contrast, the TPB model of the Ni/YSZ system with an Sn adatom on the Ni can form a physical barrier and prevent effectively sulfur diffusion to the O vacancy at the interface. The diffusion barriers are as large as 1.41 eV, which therefore eliminates the sulfur poisoning at the TPB. The results give a detailed dynamic picture of the mechanism of the high tolerance to sulfur poisoning of the Ni/YSZ anode at the TPB after the pre-exposures to metallic tin vapor.

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Section: Model and Computation Methodssupporting

confidence: 87%

The mechanisms for the high resistance to sulfur poisoning of the Ni/yttria-stabilized zirconia system treated with Sn vapor

Zhang

Dong

et al. 2014

Phys. Chem. Chem. Phys.

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“…15 Recently, inspired by the lotus leaf, peanut leaf, cicada wing, and buttery wing, superhydrophobic surfaces with water contact angles greater than 150 and sliding angles less than 10 have aroused researchers' intense interest for their potential in anti-icing applications. [16][17][18] Superhydrophobic surfaces can delay ice formation owing to the existence of air pockets trapped inside the surface microstructures. The air pockets can form a thermal barrier between the surface and supercooled water droplets to prevent heat transfer.…”

Section: Introductionmentioning

confidence: 99%

Icephobic/anti-icing potential of superhydrophobic Ti6Al4V surfaces with hierarchical textures

et al. 2015

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“…Following that, static calculations are performed to obtain the free energy, deformation charge density and electrostatic potential energy of the optimized supercells. In particular, the cohesion energies of the four kinds of PTJs are calculated using, 8,30,31…”

Section: Introductionmentioning

confidence: 99%

Exponential size-dependent tunability of strain on the transport behavior in ZnO tunnel junctions: an ab initio study

Zhu

Chen

Zhang

et al. 2015

Phys. Chem. Chem. Phys.

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It is an interesting issue if the transport behavior of a piezoelectric tunnel junction is sensitive to external strain or stress, and it implies a prospect for developing novel mechanical sensors, transducers, piezotronic devices, etc. Many studies paid attention to this issue, yet how the strain and stress tunable transport behavior of a tunnel junction depends on the barrier thickness is still rarely known. Using the first principles calculations, we investigate the size-dependent and strain-tunable transport behavior in the tunnel junctions. It was confirmed that external strain has strong control over the transport properties of ZnO tunnel junctions, with several times amplification of tunnel conductance obtained by strain reversal. More importantly, the conductance amplification by strain reversal exponentially changes with the barrier thickness, indicating the size-dependent strain tunability of the transport behavior. The electrostatic quantities (i.e., built-in field, depolarization field, polarization, interfacial dipoles and potential barrier) and the transport properties of tunnel junctions were comprehensively analyzed to reveal the relationships between these quantities and their size dependence. The exponential size-dependence of strain tunable transport behavior in ZnO tunnel junctions is attributed to the linear change in the potential barrier with the barrier thickness. Our simulations provide an insight of how to maximize the strain tunability of transport behavior of piezoelectric tunnel junctions by thickness design and strain engineering.

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A computational study of the effect of alloying additions on the stability of Ni/c-ZrO2 interfaces

Cited by 11 publications

References 33 publications

The mechanisms for the high resistance to sulfur poisoning of the Ni/yttria-stabilized zirconia system treated with Sn vapor

The mechanisms for the high resistance to sulfur poisoning of the Ni/yttria-stabilized zirconia system treated with Sn vapor

Icephobic/anti-icing potential of superhydrophobic Ti6Al4V surfaces with hierarchical textures

Exponential size-dependent tunability of strain on the transport behavior in ZnO tunnel junctions: an ab initio study

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