Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations

Zhou, Jianli; Jiao, Zhenjun; Zhang, Jin; Zhong, Zheng

doi:10.1016/j.jallcom.2021.160336

Cited by 25 publications

(12 citation statements)

References 46 publications

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“…Here, the contact area was approximated as A c = πh(2RÀ h), [22,23,29] where h is the indentation depth.…”

Section: Resultsmentioning

confidence: 99%

“…The thermostat and frozen regions with the similar thicknesses were widely employed in the previous nanoindentation simulations. [22,23] The ReaxFF potential with potential parameters taken from Ref. [24] was employed to describe the interactions between atoms in HKUST-1, since it has the capacity to accurately simulate the mechanical responses of HKUST-1.…”

Section: Methodsmentioning

confidence: 99%

“…Atoms in the frozen region with a thickness of 5 Å were fixed to support the whole HKUST‐1 models. The thermostat and frozen regions with the similar thicknesses were widely employed in the previous nanoindentation simulations [22,23] . The ReaxFF potential with potential parameters taken from Ref.…”

Section: Methodsmentioning

confidence: 99%

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Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

Chen,

Wang,

Ying

et al. 2023

ChemPhysChem

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The hardness of metal‐organic frameworks (MOFs) is an important mechanical property metric measuring their resistance to the permanent plastic deformation. The hardness of most MOFs measured from nanoindentation experiments usually exhibits the similar unique indentation depth dependence feature, the mechanism of which, however, still remains unclear. In order to explain the effect of the indentation depth on the hardness of MOFs, we conducted nanoindentation simulations on HKUST‐1 by using reactive molecular dynamics simulations. Our simulations reveal that the HKUST‐1 material near the indenter can transform from the parent crystalline phase to a new amorphous phase due to the high pressure generated, while its counterpart far from the indenter remains the crystalline phase. By taking into account the crystalline‐amorphous interface in the energy analysis of MOFs, we derived an analytical expression of the hardness at different indentation depths. It is found that the interface effect can greatly increase the hardness of MOFs, as observed in nanoindentation simulations. Moreover, the proposed analytical expression can well explain the indentation depth‐dependent hardness of many MOF crystals measured in nanoindentation experiments. Overall, this work can provide a better understanding of the indentation depth dependence of the hardness of MOFs.

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“…Here, the contact area was approximated as A c = πh(2RÀ h), [22,23,29] where h is the indentation depth.…”

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

Chen,

Wang,

Ying

et al. 2023

ChemPhysChem

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“…Using MD simulation methods, the interaction mechanism between the indenter and substrate at the nanoscale can be elucidated (Luu et al, 2021). Further, mechanical properties acquired from MD simulations of nanoindentation are often in excellent agreement with experimental results (Valencia et al, 2021;Zhou et al, 2021). Hence, a lot of useful information about the nanoscale deformation mechanism can be obtained from MD simulations of the indention process, including loading and unloading curves and the evolutionary characteristics of the atomic-scale structure.…”

Section: Introductionmentioning

confidence: 94%

Molecular Dynamics Simulation of the Nanoindentation of Coal Vitrinite

2022

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Coal deformation is closely correlated with the distribution of organic maceral groups, however, molecular dynamics (MD) simulations of vitrinite nanoindentation have rarely been conducted. In this study, the vitrinite substrate for indentation was constructed utilizing polymer consistent force field (PCFF), and a spherical ghost indenter was used for loading. The results showed that: 1) In the indentation process, some of the vitrinite atoms overcame the energy barrier to move, with the most important deformation mechanism including the sliding, bending, and reorientation of vitrinite molecular chains, leading to the formation of a shearing transformation zone (STZ), which was also found to contain structural defects and stacking of aromatic structures. 2) The distribution of atomic displacements in the vitrinite substrate could be subdivided into distinct regions, with slippage at the region boundaries producing shear bands. 3) The surface morphology and mechanical properties obtained from the nanoindentation simulation were similar to experimental results from the literature, indicating that MD simulations are a powerful tool for studying coal nanoindentation. The results from this study increase the current scientific understanding of the mechanical properties of vitrinite by providing a new perspective that elucidates the nanoscale structural evolution occurring during the indentation process.

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“…[35] During the nanoindentation simulation, the spherical indenter was allowed to move toward the surface atom in displacement-controlled mode. The force (F) between the sample and the indenter can be given as [36]…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Understanding Deformation Behavior in Sintered Fe36Ni Alloy Through Nanoindentation Experiments and Molecular Dynamics Simulation

Sahni,

Bhowmick,

Upadhyaya

2023

Adv Eng Mater

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In this work, the nanoindentation‐induced deformation behavior in sintered Fe36Ni is investigated using experiments and molecular dynamics simulations. The Fe36Ni alloy is synthesized through the powder metallurgy route. A microstructural study of the sintered sample reveals the formation of both hard α‐(Fe, Ni) and soft γ‐(Ni, Fe) phases due to compositional inhomogeneity, and increasing the sintering temperature enhances the γ‐(Ni, Fe) phase formation. The experimentally measured nanoindentation features are correlated to atomistic origin using molecular dynamics simulation. Deformation behavior is explored using local shear strain and atomic displacement plot, and a detailed investigation of various dislocation nucleation and their interaction is performed to gain insights into the mechanisms governing plastic deformation. The plastic deformation of α‐(Fe, Ni) phase is governed by dislocation with Burger's vector b = ½ <111> and b = <100> whereas, sessile dislocations such as Stair‐rod (b = 1/6 <110>), Frank (b = 1/3 <111>), and Hirth lock (b = 1/3 <100>) are found to be responsible for the plastic deformation and also contribute in strain hardening of γ‐(Ni, Fe) phase.

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Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations

Cited by 25 publications

References 46 publications

Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

Indentation Depth‐Dependent Hardness of Metal‐Organic Framework Crystals: The Effect of Local Amorphization Induced by Indentation

Molecular Dynamics Simulation of the Nanoindentation of Coal Vitrinite

Understanding Deformation Behavior in Sintered Fe36Ni Alloy Through Nanoindentation Experiments and Molecular Dynamics Simulation

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