The surface effect on the mechanical behavior of MG nanowires: A molecular dynamic simulation

Song, Zixian; Luo, Wei; Zhu, Yiying

doi:10.1016/j.jnoncrysol.2023.122224

Cited by 4 publications

(3 citation statements)

References 61 publications

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“…Various nanostructuring techniques have been employed to prepare magnesium-based hydrogen storage alloys, including ball milling, solvothermal synthesis, vapor deposition, and electrochemical methods [ 98 , 99 ]. These techniques enable the synthesis of nanoparticles, nanowires, nanorods, and thin films with controlled size, shape, and composition [ 100 ]. The optimization of the nanostructure is crucial for achieving the desired hydrogen storage properties, such as high storage capacity, fast kinetics, and good cyclic stability.…”

Section: Modification Strategies For Enhancing Hydrogen Storage Perfo...mentioning

confidence: 99%

Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications

Xu,

Zhou,

et al. 2024

Molecules

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Magnesium-based hydrogen storage alloys have attracted significant attention as promising materials for solid-state hydrogen storage due to their high hydrogen storage capacity, abundant reserves, low cost, and reversibility. However, the widespread application of these alloys is hindered by several challenges, including slow hydrogen absorption/desorption kinetics, high thermodynamic stability of magnesium hydride, and limited cycle life. This comprehensive review provides an in-depth overview of the recent advances in magnesium-based hydrogen storage alloys, covering their fundamental properties, synthesis methods, modification strategies, hydrogen storage performance, and potential applications. The review discusses the thermodynamic and kinetic properties of magnesium-based alloys, as well as the effects of alloying, nanostructuring, and surface modification on their hydrogen storage performance. The hydrogen absorption/desorption properties of different magnesium-based alloy systems are compared, and the influence of various modification strategies on these properties is examined. The review also explores the potential applications of magnesium-based hydrogen storage alloys, including mobile and stationary hydrogen storage, rechargeable batteries, and thermal energy storage. Finally, the current challenges and future research directions in this field are discussed, highlighting the need for fundamental understanding of hydrogen storage mechanisms, development of novel alloy compositions, optimization of modification strategies, integration of magnesium-based alloys into hydrogen storage systems, and collaboration between academia and industry.

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Section: Modification Strategies For Enhancing Hydrogen Storage Perfo...mentioning

confidence: 99%

Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications

Xu,

Zhou,

et al. 2024

Molecules

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“…The MD simulation method [14] combines density functional theory and quantum mechanics theory on the atomic and molecular scales, and at the same time, integrates various disciplines, including statistical physics. It is a method that can analyze the properties and structures of microscopic materials and materials-important simulation methods for evaluation and prediction [15][16][17]. Through advanced MD simulations, Li et al [18] investigated the genesis mechanisms of crystallographic defects in monocrystalline silicon during the elastic vibration cutting (EVC) process.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations

Qiu-Yang,

Zhen-Yu,

et al. 2023

Modelling Simul. Mater. Sci. Eng.

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The research delves into the uncharted terrain of crystal orientation’s effect on high-frequency vibration-assisted processing of single-crystal copper, employing molecular dynamics to devise non-vibration, one-dimensional (1D), and two-dimensional (2D) vibration-assisted scratching models. The innovative discovery is the ‘peak-shaving’ effect, invoked by high-frequency vibration, which significantly mitigates surface irregularities on single-crystal copper, enhancing surface quality and material plasticity, thereby facilitating machinability. A key revelation is the superior efficacy of 2D vibration in material fortification relative to 1D vibration. Another novel finding is the amplified plasticity of single-crystal copper with a (111) crystal orientation under vibration-assisted excitation, linked to the varying directions of dislocation slip contingent upon crystal orientations. The pioneering observation that the induction of vibration during scratching dynamically propels dislocation defect structures, leading to the generation of a significant volume of vacant and interstitial atomic sites, underscores the pronounced influence of 2D vibration. This research contributes invaluable microscopic perspectives into the operative mechanism of crystal orientation’s impact on high-frequency vibration-assisted processing.

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“…This unique phenomenon exhibited by nanomaterials is commonly referred to as the surface effect. [3,4] The surface effect has a significant impact on the mechanical behaviors of materials, [5,6] making it crucial to consider in the study of nanoscale materials. While there is limited research on the surface effects on the mechanical properties and phase transformation of NiTi SMA materials.…”

Section: Introductionmentioning

confidence: 99%

Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation

Liu

Wang

et al. 2023

Adv Eng Mater

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Surface effect on phase transformation of single crystal (SC) NiTi shape memory alloys (SMAs) with various thicknesses and various Ni contents is studied by molecular dynamics simulation. For the SMAs with various thicknesses considering surface effect, the residual strain, the average atomic potential energy, and the four characteristic phase transformation temperatures all increase, and fewer twinned martensite boundaries are left after cooling compared to the sample without considering surface effect. Moreover, with increasing thickness of the sample, the surface effect is gradually weakened, and there is no obvious regularity in phase transformation characteristics. For the SMAs with various Ni contents considering surface effect, segmental martensite phase transformation, phase transformation fluctuation, and wider phase transformation temperature ranges are observed, whereas these phenomena do not occur in the sample without considering surface effect. With the increasing of Ni contents, for both cases of considering surface effect or not, the critical stress of phase transformation, average atomic potential energy, the modulus of detwinned martensite increase, but the phase transformation temperature and modulus of twinned martensite decrease.

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The surface effect on the mechanical behavior of MG nanowires: A molecular dynamic simulation

Cited by 4 publications

References 61 publications

Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications

Magnesium-Based Hydrogen Storage Alloys: Advances, Strategies, and Future Outlook for Clean Energy Applications

Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations

Surface Effect on Phase Transformation of Single Crystal NiTi Shape Memory Alloys Studied by Molecular Dynamics Simulation

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