Startseite A computational material study of HoB6 and Co/MgO–HoB6: heavy rare-earth metal hexaborides
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A computational material study of HoB6 and Co/MgO–HoB6: heavy rare-earth metal hexaborides

  • Mikail Aslan ORCID logo EMAIL logo
Veröffentlicht/Copyright: 19. Januar 2022
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International Journal of Materials Research
Aus der Zeitschrift International Journal of Materials Research Band 113 Heft 2

Abstract

The superior physical and chemical properties of holmium hexaborides enable their use in high-tech industrial applications. It is vital to examine these structure types on the atomic scale to elucidate the details of their structure and improve their functional properties. For this reason, holmium hexaboride, cobalt–holmium hexaboride and magnesium oxide–holmium hexaboride crystal structures were investigated systematically employing ab initio material modeling, including the dispersion corrected density functional theory approach, using an interface to the PWscf code of Quantum Espresso and Vienna Ab initio Simulation Package software. The effects of cobalt (∼4 wt.%) and MgO (∼2.8 wt.%) doping on holmium hexaboride structures are discussed in terms of optical, magnetic, and electronic properties including the charge transform, scanning tunneling microscopy, density of states, and K-edge X-ray absorption spectra analyses. Scanning tunneling microscopy and K-edge X-ray absorption spectra analyses were conducted to enable correlation with future experiments. Results indicate that cobalt doping does not provide enough driving magnetic force to alter the magnetic properties of the HoB6. Furthermore, MgO addition leads to significant distortions in the structure of the HoB6. The properties of HoB6 were affected adversely, especially due to the distorsion of the octahedral boron unit.

Keywords: HoB6 ; Holmium borides; Nanostructured materials; Oxide doped structures; Rare earth borides; Rare earth hexaborides
Corresponding author: Mikail Aslan, Department of Metallurgical and Material Science Engineering, Gaziantep University, Üniversite Bulvarı 27310 Şehitkamil, Gaziantep, Turkey, E-mail:

  1. Author contribution: The author has accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The author declares no conflicts of interest regarding this article.

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Received: 2021-02-10
Accepted: 2021-10-12
Published Online: 2022-01-19
Published in Print: 2022-02-23

© 2021 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Original Papers
  3. Corrosion behavior of hydroxyapatite coated AZ31 and AZ91 Mg alloys by electrostatic spray coating
  4. Radiation synthesis and characterization of polymeric wet adhesives for attracting and trapping insects
  5. Promoting the effect of cationic substitution on thermal stability and redox properties of new synthesized Keggin type lacunary polyoxometalates (L-POMs) Ni2.5PMo11 M(H2O)O39 (M = Co, Fe, Cu, Zn)
  6. Investigation of the influence of the energy conditions of pulsed plasma-chemical synthesis on the morphological and structural properties of copper-containing silica-based nanocomposites
  7. A computational material study of HoB6 and Co/MgO–HoB6: heavy rare-earth metal hexaborides
  8. Effects of alloying elements on the microstructure and mechanical properties of as-cast Cr12MoV cold-working die steel
  9. The effects of rotational and traverse speeds and SiC particles on the microstructure and mechanical properties of AA 5052 in friction stir welding
  10. Influence of hot extrusion on the microstructure and mechanical properties of Al2O3/7075 aluminum matrix composites
  11. Short Communication
  12. Fabrication of magnetic core–shell Fe nanowires by electrochemical deposition
  13. News
  14. DGM – Deutsche Gesellschaft für Materialkunde
https://doi.org/10.1515/ijmr-2021-8240
Schlagwörter für diesen Artikel
HoB6; Holmium borides; Nanostructured materials; Oxide doped structures; Rare earth borides; Rare earth hexaborides

Artikel in diesem Heft

  1. Frontmatter
  2. Original Papers
  3. Corrosion behavior of hydroxyapatite coated AZ31 and AZ91 Mg alloys by electrostatic spray coating
  4. Radiation synthesis and characterization of polymeric wet adhesives for attracting and trapping insects
  5. Promoting the effect of cationic substitution on thermal stability and redox properties of new synthesized Keggin type lacunary polyoxometalates (L-POMs) Ni2.5PMo11 M(H2O)O39 (M = Co, Fe, Cu, Zn)
  6. Investigation of the influence of the energy conditions of pulsed plasma-chemical synthesis on the morphological and structural properties of copper-containing silica-based nanocomposites
  7. A computational material study of HoB6 and Co/MgO–HoB6: heavy rare-earth metal hexaborides
  8. Effects of alloying elements on the microstructure and mechanical properties of as-cast Cr12MoV cold-working die steel
  9. The effects of rotational and traverse speeds and SiC particles on the microstructure and mechanical properties of AA 5052 in friction stir welding
  10. Influence of hot extrusion on the microstructure and mechanical properties of Al2O3/7075 aluminum matrix composites
  11. Short Communication
  12. Fabrication of magnetic core–shell Fe nanowires by electrochemical deposition
  13. News
  14. DGM – Deutsche Gesellschaft für Materialkunde
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