First principles calculations and synthesis of multi-phase (HfTiWZr)B2 high entropy diboride ceramics: Microstructural, mechanical and thermal characterization

Sina Kavak; Kübra Gürcan Bayrak; Mubashir Mansoor; Mertcan Kaba; Erhan Ayas; Özge Balcı-Çağıran; Bora Derin; M. Lütfi Öveçoğlu; Duygu Ağaoğulları

doi:10.1016/j.jeurceramsoc.2022.10.047

First principles calculations and synthesis of multi-phase (HfTiWZr)B₂ high entropy diboride ceramics: Microstructural, mechanical and thermal characterization

Sina Kavak^*, Kübra Gürcan Bayrak, Mubashir Mansoor, Mertcan Kaba, Erhan Ayas, Özge Balcı-Çağıran, Bora Derin, M. Lütfi Öveçoğlu, Duygu Ağaoğulları

^*Corresponding author for this work

Department of Metallurgical and Materials Engineering

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

First principles calculations were conducted on (HfTiWZr)B₂ high entropy diboride (HEB) composition, which indicated a low formation energy and promising mechanical properties. The (HfTiWZr)B₂ HEBs were synthesized from the constituent borides and elemental boron powders via high energy ball milling and spark plasma sintering. X-ray diffraction analyses revealed two main phases for the sintered samples: AlB₂ structured HEB phase and W-rich secondary phase. To investigate the performance of multi-phase microstructures containing a significant percentage of the HEB phase was focused in this study. The highest microhardness, nanohardness, and lowest wear volume loss were obtained for the 10 h milled and 2050 °C sintered sample as 24.34 ± 1.99 GPa, 32.8 ± 1.9 GPa and 1.41 ± 0.07 × 10⁻⁴ mm³, respectively. Thermal conductivity measurements revealed that these multi-phase HEBs have low values varied between 15 and 23 W/mK. Thermal gravimetry measurements showed their mass gains below 2% at 1200 °C.

Original language	English
Pages (from-to)	768-782
Number of pages	15
Journal	Journal of the European Ceramic Society
Volume	43
Issue number	3
DOIs	https://doi.org/10.1016/j.jeurceramsoc.2022.10.047
Publication status	Published - Mar 2023

Bibliographical note

Publisher Copyright:
© 2022 Elsevier Ltd

Keywords

First principles calculations
High entropy borides
Mechanical properties
Microstructure
Thermal properties

Access to Document

10.1016/j.jeurceramsoc.2022.10.047

Cite this

Kavak, S., Bayrak, K. G., Mansoor, M., Kaba, M., Ayas, E., Balcı-Çağıran, Ö., Derin, B., Öveçoğlu, M. L., & Ağaoğulları, D. (2023). First principles calculations and synthesis of multi-phase (HfTiWZr)B₂ high entropy diboride ceramics: Microstructural, mechanical and thermal characterization. Journal of the European Ceramic Society, 43(3), 768-782. https://doi.org/10.1016/j.jeurceramsoc.2022.10.047

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title = "First principles calculations and synthesis of multi-phase (HfTiWZr)B2 high entropy diboride ceramics: Microstructural, mechanical and thermal characterization",

abstract = "First principles calculations were conducted on (HfTiWZr)B2 high entropy diboride (HEB) composition, which indicated a low formation energy and promising mechanical properties. The (HfTiWZr)B2 HEBs were synthesized from the constituent borides and elemental boron powders via high energy ball milling and spark plasma sintering. X-ray diffraction analyses revealed two main phases for the sintered samples: AlB2 structured HEB phase and W-rich secondary phase. To investigate the performance of multi-phase microstructures containing a significant percentage of the HEB phase was focused in this study. The highest microhardness, nanohardness, and lowest wear volume loss were obtained for the 10 h milled and 2050 °C sintered sample as 24.34 ± 1.99 GPa, 32.8 ± 1.9 GPa and 1.41 ± 0.07 × 10−4 mm3, respectively. Thermal conductivity measurements revealed that these multi-phase HEBs have low values varied between 15 and 23 W/mK. Thermal gravimetry measurements showed their mass gains below 2% at 1200 °C.",

keywords = "First principles calculations, High entropy borides, Mechanical properties, Microstructure, Thermal properties",

author = "Sina Kavak and Bayrak, {K{\"u}bra G{\"u}rcan} and Mubashir Mansoor and Mertcan Kaba and Erhan Ayas and {\"O}zge Balcı-{\c C}ağıran and Bora Derin and {\"O}ve{\c c}oğlu, {M. L{\"u}tfi} and Duygu Ağaoğulları",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",

year = "2023",

month = mar,

doi = "10.1016/j.jeurceramsoc.2022.10.047",

language = "English",

volume = "43",

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Kavak, S, Bayrak, KG, Mansoor, M, Kaba, M, Ayas, E, Balcı-Çağıran, Ö, Derin, B, Öveçoğlu, ML & Ağaoğulları, D 2023, 'First principles calculations and synthesis of multi-phase (HfTiWZr)B₂ high entropy diboride ceramics: Microstructural, mechanical and thermal characterization', Journal of the European Ceramic Society, vol. 43, no. 3, pp. 768-782. https://doi.org/10.1016/j.jeurceramsoc.2022.10.047

First principles calculations and synthesis of multi-phase (HfTiWZr)B₂ high entropy diboride ceramics: Microstructural, mechanical and thermal characterization. / Kavak, Sina; Bayrak, Kübra Gürcan; Mansoor, Mubashir et al.
In: Journal of the European Ceramic Society, Vol. 43, No. 3, 03.2023, p. 768-782.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - First principles calculations and synthesis of multi-phase (HfTiWZr)B2 high entropy diboride ceramics

T2 - Microstructural, mechanical and thermal characterization

AU - Kavak, Sina

AU - Bayrak, Kübra Gürcan

AU - Mansoor, Mubashir

AU - Kaba, Mertcan

AU - Ayas, Erhan

AU - Balcı-Çağıran, Özge

AU - Derin, Bora

AU - Öveçoğlu, M. Lütfi

AU - Ağaoğulları, Duygu

PY - 2023/3

Y1 - 2023/3

N2 - First principles calculations were conducted on (HfTiWZr)B2 high entropy diboride (HEB) composition, which indicated a low formation energy and promising mechanical properties. The (HfTiWZr)B2 HEBs were synthesized from the constituent borides and elemental boron powders via high energy ball milling and spark plasma sintering. X-ray diffraction analyses revealed two main phases for the sintered samples: AlB2 structured HEB phase and W-rich secondary phase. To investigate the performance of multi-phase microstructures containing a significant percentage of the HEB phase was focused in this study. The highest microhardness, nanohardness, and lowest wear volume loss were obtained for the 10 h milled and 2050 °C sintered sample as 24.34 ± 1.99 GPa, 32.8 ± 1.9 GPa and 1.41 ± 0.07 × 10−4 mm3, respectively. Thermal conductivity measurements revealed that these multi-phase HEBs have low values varied between 15 and 23 W/mK. Thermal gravimetry measurements showed their mass gains below 2% at 1200 °C.

AB - First principles calculations were conducted on (HfTiWZr)B2 high entropy diboride (HEB) composition, which indicated a low formation energy and promising mechanical properties. The (HfTiWZr)B2 HEBs were synthesized from the constituent borides and elemental boron powders via high energy ball milling and spark plasma sintering. X-ray diffraction analyses revealed two main phases for the sintered samples: AlB2 structured HEB phase and W-rich secondary phase. To investigate the performance of multi-phase microstructures containing a significant percentage of the HEB phase was focused in this study. The highest microhardness, nanohardness, and lowest wear volume loss were obtained for the 10 h milled and 2050 °C sintered sample as 24.34 ± 1.99 GPa, 32.8 ± 1.9 GPa and 1.41 ± 0.07 × 10−4 mm3, respectively. Thermal conductivity measurements revealed that these multi-phase HEBs have low values varied between 15 and 23 W/mK. Thermal gravimetry measurements showed their mass gains below 2% at 1200 °C.

KW - First principles calculations

KW - High entropy borides

KW - Mechanical properties

KW - Microstructure

KW - Thermal properties

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DO - 10.1016/j.jeurceramsoc.2022.10.047

M3 - Article

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SN - 0955-2219

VL - 43

SP - 768

EP - 782

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JF - Journal of the European Ceramic Society

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