Nano/micro-scale numerical simulation and microscopic analysis on metal/oxide interfaces: A review

Wu, Zixuan; Jiang, Xiaosong; Sun, Hongliang; Shao, Zhang; Shu, Rui; Zhang, Yali; Fang, Yongjian

doi:10.1016/j.compositesa.2022.107184

Cited by 15 publications

(8 citation statements)

References 177 publications

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“…To evaluate the stability of various interfaces with different orientations and atomic arrangements, the work of separation , of the interface was calculated by W = ( E Ni + E NiO – E NiO/Ni )/ A . In this formula, E Ni and E NiO are the total energies of the Ni substrate and NiO film, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…Notably, these models are very limited in representing the Ni/NiO interface. For example, in addition to the lattice mismatch, the crystallographic orientation and the atomic arrangement are also key factors needed to be considered when constructing an interface …”

Section: Introductionmentioning

confidence: 99%

“…For example, in addition to the lattice mismatch, the crystallographic orientation and the atomic arrangement are also key factors needed to be considered when constructing an interface. 22 Beyond the structural consideration, the incoherent nature of the interface results in adsorption sites with varying chemical environments, which makes it desirable to develop a simple descriptor to understand the variation in the HER performance of these sites. A well-defined descriptor could correlate the catalytic performance with the intrinsic properties of the catalysts, thereby furnishing valuable insights for optimization strategies.…”

Section: ■ Introductionmentioning

confidence: 99%

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Structure Sensitivity in Hydrogen Adsorption on Ni/NiO Interfaces for the Hydrogen Evolution Reaction

Zhou,

Tao

2023

J. Phys. Chem. C

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Structure Sensitivity in Hydrogen Adsorption on Ni/NiO Interfaces for the Hydrogen Evolution Reaction

Zhou,

Tao

2023

J. Phys. Chem. C

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“…At the catastrophe point, the interface cohesive relationship enters the softening stage, and the corresponding boundary displacement δ̅ ′ is (8) With a slight increase in δ̅ , the interface loses its bearing capacity and a fracture zone appears. The bulk materials are unloaded as this damage increases, accompanied by rapid release of elastic energy and interface spring-back (Figure 1a) (9) Evidently, in the limit of dδ̅ → 0, the spring-back length Δδ int after interface catastrophic failure reduces to (10) After the interface spring-back, the interface breaks suddenly and the interface traction decreases from t int ′ to t int ″ . Since the total energy of the interface system decreases with the decrease of interface traction (eq 5), the reduction of t int during interfacial fracture is accompanied by the release of system energy.…”

Section: Spring-backmentioning

confidence: 99%

“…Layered metal–ceramic composites, which integrate the advantages of metal (e.g., ductility, electrical conductivity) and ceramics (e.g., high strength, chemical resistance), are key to many technological applications such as electronic devices, − thermal barrier coatings (TBC), − and semiconductors. , The metal/ceramic interface is a crucial component of layered metal–ceramic composites, and the adhesion of this interface plays a pivotal role in dominating the mechanical, thermal, and electrical properties of the composites . Because of differences in the lattice structure and properties (e.g., Young’s modulus, coefficient of thermal expansion (CTE)) between metals and ceramics, defects such as misfit dislocations appear at the interface, weakening the interface bonding and decreasing the effective interface area .…”

Section: Introductionmentioning

confidence: 99%

Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces

Liang

Wei

2023

ACS Omega

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The catastrophic failure of metal/ceramic interfaces is a complex process involving the energy transfer between accumulated elastic strain energy and many types of energy dissipation. To quantify the contribution of bulk and interface cohesive energy to the interface cleavage fracture without global plastic deformation, we characterized the quasi-static fracture process of both coherent and semi-coherent fcc-metal/MgO(001) interface systems using a spring series model and molecular static simulations. Our results show that the theoretical catastrophe point and spring-back length by the spring series model are basically consistent with the simulation results of the coherent interface systems. For defect interfaces with misfit dislocations, atomistic simulations revealed an obvious interface weakening effect in terms of reduced tensile strength and work of adhesion. As the model thickness increases, the tensile failure behaviors show significant scale effectsthick models tend to catastrophic failure with abrupt stress drop and obvious spring-back phenomenon. This work provides insight into the origin of catastrophic failure at metal/ceramic interfaces, which highlights a pathway by combining the material and structure design to improve the reliability of layered metal–ceramic composites.

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Strengthening Mechanisms and Thermal Models of Chemically Incompatible Metals (Mo/W–Cu): A Review

et al. 2023

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Molybdenum (Mo) and tungsten (W) are elements of the same family with similar properties, and both of them have high hardness, mechanical strength, and electrochemical corrosion properties, [1] which are widely used in the research and application of hightemperature and arc ablation-resistant materials. [2,3] Mo-Cu and W-Cu alloys are typical pseudoalloys. [4] There is almost no reaction between tungsten and copper, molybdenum and copper in the sintering process, and almost no intermetallic compounds are produced, which is due to the great differences in crystal structure and physical properties between tungsten and copper particles, molybdenum and copper particles. [5,6] W-Cu alloys and Mo-Cu alloys are widely used in microelectronics applications, aerospace technology, and military equipment because of their excellent electrical conductivity, excellent thermal conductivity, excellent arc resistance, flame retardant of fused joints, and other attractive properties. [1,[7][8][9] The addition of Cu and other high thermal conductivity (TC) metals can make it have a thermal expansion coefficient (CTE) close to silicon and high TC. [7][8][9][10][11][12][13] When the service temperature exceeds the melting point of Cu, Cu in the material can absorb a lot of heat through the transformation of physical states such as liquefaction and evaporation, and play a role of sweating and cooling. [9] As a result, Mo/W-Cu composites (Mo-Cu and W-Cu) have excellent high-temperature resistance and better ablation resistance than pure metal Mo/W. [14][15][16][17] Mo/W-Cu composites have excellent physical and mechanical properties, but their applications are severely limited by density and interface problems. Densification and interface strengthening can improve mechanical, thermal, and electrical properties of Mo/W-Cu composites. The electrical and thermal properties of Mo/W-Cu composites are closely related to the addition of alloying elements, [6] densification of green compacts, [18,19] thermal cycle, [20] and applied pressure in the case of hot pressing. [21] At present, the study in the densification of Mo/W-Cu composites is almost about the influence of a single factor, and there is no comprehensive summary of the densification process. In the experimental process, there are also considerable difficulties in fully characterizing the microstructure, atomic structure, and chemical properties of the interface, which can be described by creating molecular dynamics models. However, there are few researches on molecular dynamics simulation of Mo/W-Cu composite.Mo/W-Cu composites are an attractive radiator material due to their combinational properties of Mo/W and Cu. [22] However, Mo/W-Cu composites materials are widely distributed in

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Nano/micro-scale numerical simulation and microscopic analysis on metal/oxide interfaces: A review

Cited by 15 publications

References 177 publications

Structure Sensitivity in Hydrogen Adsorption on Ni/NiO Interfaces for the Hydrogen Evolution Reaction

Structure Sensitivity in Hydrogen Adsorption on Ni/NiO Interfaces for the Hydrogen Evolution Reaction

Characterization and Simulation of Nanoscale Catastrophic Failure of Metal/Ceramic Interfaces

Strengthening Mechanisms and Thermal Models of Chemically Incompatible Metals (Mo/W–Cu): A Review

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