Study of Adsorption of Hydrogen on Al, Cu, Mg, Ti Surfaces in Al Alloy Melt via First Principles Calculation

Liu, Yu; Huang, Yuanchun; Xiao, Zhengbing; Reng, Xianwei

doi:10.3390/met7010021

Cited by 23 publications

(12 citation statements)

References 33 publications

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“…for the three indexes, the value of zero indicates elastic isotropy while the variation from zero means anisotropic elastic properties. After calculation, it is found that the A U value of Ni (14) shear anisotropic factors A 2 and A 3 for the {010} and {001} planes are given as Equations (15) and (16), respectively,…”

Section: Elastic Anisotropymentioning

confidence: 99%

“…For example, the bulk modulus of L1 2 -ordered Ni 3 Al explored by Pearson et al is 229.2 GPa [8] while the value obtained by Yasuda et al is 171.0 GPa [9]. In order to break through the limitation derived from experimental methods, in recent years, first principles calculations have been successfully conducted to calculate the elastic properties of alloys and intermetallics [10][11][12][13][14]. Based on first principles, Wen et al [1] calculated the bulk modulus and Young's modulus of Ni 3 Al, as well as the effects of pressure on the mechanical properties.…”

Section: Introductionmentioning

confidence: 99%

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The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

et al. 2018

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Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian and military fields. In this study, the mechanical properties of the face-centred cubic structure Ni3Al were investigated by a first principles study based on density functional theory (DFT), and the generalized gradient approximation (GGA) was used as the exchange-correlation function. The bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al polycrystal were calculated by Voigt-Reuss approximation method, which are in good agreement with the existing experimental values. Moreover, directional dependences of bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al single crystal were explored. In addition, the thermodynamic properties (e.g., Debye temperature) of Ni3Al were investigated based on the calculated elastic constants, indicating an improved accuracy in this study, verified with a small deviation from the previous experimental value.

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Section: Elastic Anisotropymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

et al. 2018

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“…The Al material performed better than Cu and SS throughout the operating condition which reflected both in the numerical and experimental results, which can be attributed to low mass transport losses. Yu et al [42] investigated an experiment on adsorption of Al, Cu, Mg, and Ti surfaces. Their results show that hydrogen adsorption on Al surfaces is more stable than other metals.…”

Section: Modeling Results Validationmentioning

confidence: 99%

Optimization of Fuel Cell Performance Using Computational Fluid Dynamics

et al. 2021

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A low cost bipolar plate materials with a high fuel cell performance is important for the establishment of Proton Exchange Membrane (PEM ) fuel cells into the competitive world market. In this research, the effect of different bipolar plates material such as Aluminum (Al), Copper (Cu), and Stainless Steel (SS) of a single stack of proton exchange membrane (PEM) fuel cells was investigated both numerically and experimentally. Firstly, a three dimensional (3D) PEM fuel cell model was developed, and simulations were conducted using commercial computational fluid dynamics (CFD) ANSYS FLUENT to examine the effect of each bipolar plate materials on cell performance. Along with cell performance, significant parameters distributions like temperature, pressure, a mass fraction of hydrogen, oxygen, and water is presented. Then, an experimental study of a single cell of Al, Cu, and SS bipolar plate material was used in the verification of the numerical investigation. Finally, polarization curves of numerical and experimental results was compared for validation, and the result shows that Al serpentine bipolar plate material performed better than Cu and SS materials. The outcome of the investigation was in tandem to the fact that due to adsorption on metal surfaces, hydrogen molecules is more stable on Al surface than Cu and SS surfaces.

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“…Here, the lattice constant misfit ( ε ) is defined as the difference of lattice constant between substrate and film materials: ε = ( a substrate − a film )/ a substrate , where a is the lattice constant. The films with a low ε can keep a similar growth orientation of the substrate whereas the films with a large ε prefer to grow on the plane with a minimum surface energy, such as the (111) plane in fcc film, the (110) plane in bcc films, and the (011) plane in Ti and Co films with hcp structure . The simulated films grow in two main modes, namely the Volmer–Weber mode and the Frank–van der Merwe mode resulting from the different diffusion and mobility of various atoms.…”

Section: Resultsmentioning

confidence: 99%

Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites

Hao

Lau

2018

Advcd Theory and Sims

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The interfacial structure directly affects the intrinsic residual stress caused by the interfacial lattice mismatch in layered metallic composites. This stress plays a dominant role in the mechanical, optical, magnetic, and thermal properties of nanocomposites. Here, the interfacial structure evolution and atomistic origin of intrinsic residual stress are figured out through the in situ characterization of atom arrangement and rearrangement in layered metallic nanocomposites with different interfacial misfit by using an atomistic approach. It is found that with the increment of the interfacial misfit, the interface roughens while the intrinsic residual stress increases and then reduces. The film structure dominates the evolution of interfacial structure and intrinsic residual stress when the interfacial misfit is low, whereas the effect of substrate structure on the interface and the stress is as important as the film structure with the increase of the interfacial misfit. The work demonstrates how the film structures affect the interfacial structure and intrinsic stress in layered metallic nanocomposites. Both the film and substrate structures should be taken into consideration to design layered composites with excellent properties.

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Study of Adsorption of Hydrogen on Al, Cu, Mg, Ti Surfaces in Al Alloy Melt via First Principles Calculation

Cited by 23 publications

References 33 publications

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Optimization of Fuel Cell Performance Using Computational Fluid Dynamics

Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites

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