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

36 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

Funding

This study was financially supported by TENMAK Boron Research Institute (BOREN) with a project number of 2019–31-07–15-001 . The computational resources for this study have been provided by the National Center for High-Performance Computing of Turkey (UHeM) under grant number 1008852020 , supported by Professor Zuhal Er, for which we are thankful. We also appreciate fruitful communications with Professor Kamil Czelej at Warsaw University. We thank Prof. Dr. Hüseyin Çimenoğlu for allowing us to access his laboratory facilities. We also appreciate Assoc. Prof. Dr. Yeşim Müge Şahin, M.Sc. Erdi Buluş for their help in DSC experiments and M.Sc. Demet Mansuroğlu for the SEM/EDS analyses.

Funders	Funder number
National Center for High-Performance Computing of Turkey
TENMAK Boron Research Institute
Ulusal Bor Araştırma Enstitüsü	2019–31-07–15-001
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi	1008852020

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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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",

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year = "2023",

month = mar,

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

language = "English",

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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

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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

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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.

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