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

^*Bu çalışma için yazışmadan sorumlu yazar

Metalurji ve Malzeme Müh.Böl.

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

31 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	768-782
Sayfa sayısı	15
Dergi	Journal of the European Ceramic Society
Hacim	43
Basın numarası	3
DOI'lar	https://doi.org/10.1016/j.jeurceramsoc.2022.10.047
Yayın durumu	Yayınlandı - Mar 2023

Bibliyografik not

Publisher Copyright:
© 2022 Elsevier Ltd

Finansman

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.

Finansörler	Finansör numarası
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

Belgeye Erişim

10.1016/j.jeurceramsoc.2022.10.047

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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",

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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, hac. 43, no. 3, pp. 768-782. https://doi.org/10.1016/j.jeurceramsoc.2022.10.047

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

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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

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