Structure, electric, elastic and optical properties of Mn2+-doped MgAl2O4 spinel with/without an O-vacancy

Wang, Miao; He, Kaihua; Hong, Hanlie; Wang, Qingbo; Chen, Qili

doi:10.1016/j.physb.2018.08.012

Cited by 7 publications

(4 citation statements)

References 78 publications

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“…Thanks to the rapid development of computational materials science, atomic-scale simulation methods have been successfully applied in the study of MgAl 2 O 4 properties. The literature [15][16][17][18] has employed first-principles (F-P) to examine the influence of anion and cation defects in MgAl 2 O 4 on optical properties. However, the molecular dynamics (MD) approach based on statistical thermodynamics holds a greater advantage in simulating large-scale systems.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel

Pan,

Wang,

Zhang

et al. 2024

Adv Eng Mater

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This study employs the molecular dynamics method to examine the tensile mechanical properties and failure mechanism of MgAl2O4 spinel along [001] orientation. The results indicate that the mechanical properties of MgAl2O4 are sensitive to temperature. Young's modulus and ultimate tensile strength (UTS) of MgAl2O4 exhibit a linear decrease with increasing temperature from 100 to 2100 K. Specifically, Young's modulus decreases from 237.1 to 154.9 GPa, while the UTS decreases from 23.9 to 11.5 GPa. The failure mechanism of MgAl2O4 under uniaxial tensile loading is a brittle fracture induced by point defects. The propagation of microcracks in MgAl2O4 single crystal during tension is related to the slip band. The temperature does not have a significant effect on the direction of microcrack propagation, but it influences the crack expansion rate. In addition, the effect of strain rate on the mechanical properties of MgAl2O4 has been explored. In the range of 5 × 108 to 2 × 1010 s−1, the strain rate has almost no effect on the elastic modulus and the crack propagation direction and has little influence on the UTS. However, high strain rates delay the initiation of MgAl2O4 cracking.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel

Pan,

Wang,

Zhang

et al. 2024

Adv Eng Mater

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“…The optimal Mn doping content for the best luminescence was found to be 0.10%, which eventually serves as the main reason why 0.1% Mn 2+ was kept constant in this study. Singh et al [13] reported a study on luminescence investigation of the Mn 2+ and Mn 4+ doped calcium aluminate prepared via combustion method. PL results showed red emission from Mn 2+ and Mn 4+ ions.…”

Section: Introductionmentioning

confidence: 99%

“…PL results showed two emission peaks at around 388 nm (violet) and 560 nm (green) both originated from the host material. The investigation on MgAl2O4:Mn 2+ at AP of 8 h has already been reported in the literature [13] and Mn 2+ is well known to emit red emission colour around 650 nm [12,15]. However, the investigation on the effects of the AP on the MgAl2O4:0.1% Mn 2+ have not been reported in the literature to date.…”

Section: Introductionmentioning

confidence: 99%

The effects of varying the annealing period on the structure, morphology and optical properties of MgAl2O4:0.1% Mn2+ nanophosphors

et al. 2020

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In this study, magnesium aluminate nanopowders doped with manganese ions (MgAl2O4:0.1% Mn 2+ ) were prepared by citrate sol-gel technique. The consequences on the structural, morphological and optical properties when varying the annealing period (AP) at a fixed annealing temperature of 800 °C and dopant concentration (0.1% Mn 2+ ) were investigated. The AP was varied at the range of 1-6 h. X-ray powder diffraction (XRD) results showed that doping with 0.1% Mn 2+ and varying the AP did not influence the crystal structure of the host (un-doped) material. The scanning electron microscope (SEM) images suggested that doping does not influence the morphology of the prepared nanopowders and varying the AP slightly influence the particle size. Transition electron microscopy (TEM) image suggested that the crystallite sizes were below 15 nm. The ultraviolet-visible (UV-Vis) diffuse reflection spectroscopy showed that the band gap of the MgAl2O4:0.1% Mn 2+ can be tuned from 5.04 to 4.58 eV with varying AP. Photoluminescence (PL) results showed two emission peaks located at around 413 and 655 nm. They were attributed to the defect levels within the host material and to the ( 4 T1 → 6 A1) transitions of Mn 2+ , respectively. Increasing the AP significantly influences the luminescence of the prepared powders. The CIE coordinate results showed that the bluish emission colour can be changed to the violet region when AP was increased.

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“…Doping of various materials by manganese ions (Mn 2+ ) completely reduces the emission of surface states and improves their emission activity. It is well known that surface state plays an important role in the trapping of excited carriers in nanoparticles during the emission process, and then they transfer the energy from these last into the dopant centers [10,11].…”

Section: Introductionmentioning

confidence: 99%

Influence of Mn2+ Substitution on the Optical Properties of Novel CaLi2O2 Nanoparticles Synthesized by Sol-gel Method

Kadari¹,

Azaiz²,

Mokhtari³

et al. 2020

J. Nano- Electron. Phys.

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A novel calcium lithium composite oxide CaLi2O2 nanoparticle has been successfully synthesized by using sol-gel method. The objective of the present work is to examine the change of optical properties with the change of Mn 2+ ion concentration in CaLi2O2 nanoparticles. The novelty of this study is the synthesis of Mn-doped CaLi2O2 nanoparticles. In order to investigate their physical properties the resulting samples in powder form were thermally treated at 300 °C and then characterized by powder X-ray diffraction (XRD), UV-Visible (UV-Vis) spectroscopy and Fourier Transform Infrared spectroscopy (FT-IR). The XRD patterns show that the crystalline structure has been changed with the change of Mn 2+ ion concentration in CaLi2O2 lattice. The incorporation of manganese atoms into CaLi2O2 has been confirmed by the FT-IR spectroscopy. This may be explained by the apparition of some absorption bands in the wavenumber range from 584 to 601 cm -1 . The particles size decreases from 463 Ǻ to 117 Ǻ. The band gap values were tuned from 3.769 eV to 3.794 eV and discussed based on the quantum confinement effect.

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Structure, electric, elastic and optical properties of Mn2+-doped MgAl2O4 spinel with/without an O-vacancy

Cited by 7 publications

References 78 publications

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel

The effects of varying the annealing period on the structure, morphology and optical properties of MgAl2O4:0.1% Mn2+ nanophosphors

Influence of Mn2+ Substitution on the Optical Properties of Novel CaLi2O2 Nanoparticles Synthesized by Sol-gel Method

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Structure, electric, elastic and optical properties of Mn2+-doped MgAl2O4 spinel with/without an O-vacancy

Cited by 7 publications

References 78 publications

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl2O4 Spinel

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl2O4 Spinel

The effects of varying the annealing period on the structure, morphology and optical properties of MgAl2O4:0.1% Mn2+ nanophosphors

Influence of Mn2+ Substitution on the Optical Properties of Novel CaLi2O2 Nanoparticles Synthesized by Sol-gel Method

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Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel

Molecular Dynamics Simulation of Uniaxial Tensile Mechanical Properties and Failure Mechanisms of MgAl₂O₄ Spinel