Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Christensen, Asbjørn; Carter, Emily A.

doi:10.1063/1.1352079

Cited by 120 publications

(88 citation statements)

References 72 publications

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“…In the simulations, the interlayer distances were set to be 0.197 nm for the O-terminated model and 0.276 nm for the Zrterminated model across the interface, which were energetically stable bond lengths for Ni-O and Ni-Zr, reported by Christensen and Carter using ab initio calculations. 5) As can be seen from Fig. 4(c) and (d), dark spots correspond to Ni, Zr and O columns in these imaging conditions.…”

Section: Atomic Structurementioning

confidence: 63%

“…It is possible that not only the atomic and electronic structures but also the interfacial energy is different between Ni/ZrO 2 (001) and Ni/ZrO 2 (111) interfaces. According to recent theoretical studies, there are differences in the interfacial energies, which gives the actual stability of the each interface, between Ni(001)/ZrO 2 (001) 9) and Ni(111)/ZrO 2 (111) 5) interfaces, although the interface plane of Ni is different from each other. Furthermore, Beltrán et al reported that both the Zr-terminated and the Oterminated interfaces are energetically favorable in the Ni(001)/ZrO 2 (001) interface, 9) while Christensen and Carter reported that the O-terminated interface is energetically favorable in the Ni(111)/ZrO 2 (111) interface, 5) which is consistent with our result.…”

Section: Electronic Structurementioning

confidence: 99%

“…Christensen and Carter reported that the O-terminated interface is energetically favorable in the ZrO 2 (111)/Ni(111) interface. 5) Han et al reported that the Ni-O interaction plays an important role for the adhesion of the Ni(001)/ZrO 2 (001) and Ni(111)/ZrO 2 (111) interfaces. 6,7) On the other hand, Beltrán et al reported that both the Zr-terminated and Oterminated interfaces are energetically favorable in the Ni(001)/ZrO 2 (001) interface.…”

Section: Introductionmentioning

confidence: 99%

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Atomic and Electronic Structures of Ni/YSZ(111) Interface

et al. 2004

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Thin Ni films were deposited on the (111) surface of YSZ at 1073 K by a pulsed laser deposition technique. The interfacial atomic structure of Ni/YSZ was investigated by high-resolution transmission electron microscopy (HRTEM). It was found that Ni was epitaxially oriented to the YSZ surface, and the following orientation relationship (OR) was observed: ð111Þ Ni k ð111Þ YSZ , ½1 1 10 Ni k ½1 1 10 YSZ . Geometrical coherency of the Ni/YSZ system was also evaluated by the coincidence of reciprocal lattice points (CRLP) method. It was found that the most coherent OR predicted by CRLP method was ð705Þ Ni k ð111Þ YSZ , ½0 1 10 Ni k ½1 1 10 YSZ , which was not consistent with the experimentally observed OR. To understand the detailed atomic structure, HRTEM image simulations were performed. However, simulated images based on both O-terminated and Zr-terminated interface models were quite similar to the experimental image, and thus it was hard to determine which model is comparable with the actual interface only by the HRTEM image simulations. In order to clarify the termination layer at the interface, electronic structures of the Ni/YSZ interface were investigated by electron energy-loss spectroscopy. It was found that significant differences were observed in O-K edge spectra between the interface and the YSZ crystal interior, and the spectrum from the interface showed similar features to the reference spectrum of bulk NiO. This indicates that the Ni-O interaction occurs at the interface to terminate the oxygen {111} plane of YSZ at the Ni/YSZ interface. In addition, the density of Ni-O bonds across the interface in the experimental OR was larger than that in the most coherent OR predicted by CRLP method, which also suggests that the on-top Ni-O bonds stabilize the Ni/YSZ(111) interface.

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Section: Atomic Structurementioning

confidence: 63%

Section: Electronic Structurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomic and Electronic Structures of Ni/YSZ(111) Interface

et al. 2004

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“…We find an equilibrium Ni-O distance of d Ni-O ϭ1.94 Å, which is in the range of distances obtained at the ZrO 2 /Ni(111) interface, 5 although in that case oxygen is one-or threefold coordinated. The Mulliken populations evidence that there is a net charge transfer from Ni to O.…”

Section: Resultsmentioning

confidence: 83%

Bond formation at theNi/ZrO2interface

et al. 2003

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We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO 2 (100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that two different interactions determine the interface adhesion. Our results reveal that O-Ni ionic bonds are formed by Ni electron donation, while the Zr-Ni bonds show a mixed character with ionic and electron hybridization contributions.

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“…By contrast, the LDOS of ZrO 2 show significant 4d occupation, which suggests that the O anions in zirconia are more like O − than O 2− , i.e., the oxygen atoms have a partially open 2p shell that permits covalent bonding at interfaces (15). YSZ/Ni superalloy interfaces were also modeled (18); the more covalent zirconia indeed formed stronger bonds to Ni (W sep ∼ 1 J∕m 2 ) than the ionic alumina. However, repulsions between the nearly filled 3d shell of the Ni atoms and the ZrO 2 O anions reduced the zirconia/nickel adhesive strength relative to the zirconia/alumina interface.…”

Section: Resultsmentioning

confidence: 99%

Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory

Marino

Hinnemann

Carter

2011

Proc. Natl. Acad. Sci. U.S.A.

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To maximize energy efficiency, gas turbine engines used in airplanes and for power generation operate at very high temperatures, even above the melting point of the metal alloys from which they are comprised. This feat is accomplished in part via the deposition of a multilayer, multicomponent thermal barrier coating (TBC), which lasts up to approximately 40,000 h before failing. Understanding failure mechanisms can aid in designing circumvention strategies. We review results of quantum mechanics calculations used to test hypotheses about impurities that harm TBCs and transition metal (TM) additives that render TBCs more robust. In particular, we discovered a number of roles that Pt and early TMs such as Hf and Y additives play in extending the lifetime of TBCs. Fundamental insight into the nature of the bonding created by such additives and its effect on high-temperature evolution of the TBCs led to design principles that can be used to create materials for even more efficient engines.A ircraft and power plants share a common source of usable energy: Both employ turbine engines that combust fuel to either propel airplanes or produce electricity. At a time in which efficient use of energy is paramount, improving the efficiency of turbine engines is one means to contribute to this global challenge. Turbine engines operate via the Brayton cycle, which offers lower carbon dioxide emissions and lower cost for power generation than other possible alternatives. Their efficiency can be increased by increasing the inlet temperature, which allows more expansion of gas that creates more pressure to drive the turbine. However, high-temperature operation, under oxidizing conditions, poses serious demands on the materials used to construct jet engine components. Materials must be found that are robust under such harsh operating conditions. Engineers over the past few decades have improved greatly the thermomechanical properties of the metal alloy comprising, e.g., the turbine blades, and have created a multilayer coating for the blades that protects against both heat and corrosion, referred to as a thermal barrier coating (TBC). These materials advances, along with internal component cooling, have been astonishingly successful, allowing the gas temperature to exceed the melting point of the metal alloy from which the engine components are constructed! Despite these advances, more robust TBCs are desired, either to extend TBC service lifetime under present-day operating conditions or to operate at even higher temperatures to achieve more efficient energy conversion. As a result, characterization and optimization of TBC properties have continued to be active areas of research. As is the case for most materials development, the usual path to improve TBCs relies on trial and error. Many materials compositions are fabricated, characterized, and tested. Unfortunately, characterization typically is performed postmortem, as virtually no instruments exist to characterize a TBC in situ during operation. The lack of in situ probes makes...

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Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles

Cited by 120 publications

References 72 publications

Atomic and Electronic Structures of Ni/YSZ(111) Interface

Atomic and Electronic Structures of Ni/YSZ(111) Interface

Bond formation at theNi/ZrO2interface

Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory

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