Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride to 208 GPa

Kaleb Burrage; Chia Min Lin; Cheng Chien Chen; Yogesh K. Vohra

doi:10.3390/ma15082762

Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride to 208 GPa

Kaleb Burrage, Chia Min Lin, Cheng Chien Chen, Yogesh K. Vohra

Neutron Optics & Polarization

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Abstract

The compression behavior of the hexagonal AlB₂ phase of Hafnium Diboride (HfB₂) was studied in a diamond anvil cell to a pressure of 208 GPa by axial X-ray diffraction employing platinum as an internal pressure standard. The deformation behavior of HfB₂ was studied by radial X-ray diffraction technique to 50 GPa, which allows for measurement of maximum differential stress or compressive yield strength at high pressures. The hydrostatic compression curve deduced from radial X-ray diffraction measurements yielded an ambient-pressure volume V₀ = 29.73 Å3/atom and a bulk modulus K₀ = 282 GPa. Density functional theory calculations showed ambient-pressure volume V₀ = 29.84 Å3/atom and bulk modulus K₀ = 262 GPa, which are in good agreement with the hydrostatic experimental values. The measured compressive yield strength approaches 3% of the shear modulus at a pressure of 50 GPa. The theoretical strain-stress calculation shows a maximum shear stress τ_max~39 GPa along the (1−10) [110] direction of the hexagonal lattice of HfB₂, which thereby can be an incompressible high strength material for extreme-environment applications.

Original language	English
Article number	2762
Journal	Materials
Volume	15
Issue number	8
DOIs	https://doi.org/10.3390/ma15082762
State	Published - Apr 1 2022

Funding

Acknowledgments: Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA’s Office of Experimental Sciences. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. The calculations were performed on the Frontera computing system at the Texas Advanced Computing Center. Frontera is made possible by NSF award OAC-1818253. This research is funded by the U.S. National Science Foundation (NSF) under Metals and Metallic Nanostructures program Grant No. DMR-1904164. Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA?s Office of Experimental Sciences. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. The calculations were performed on the Frontera computing system at the Texas Advanced Computing Center. Frontera is made possible by NSF award OAC-1818253. Funding: This research is funded by the U.S. National Science Foundation (NSF) under Metals and Metallic Nanostructures program Grant No. DMR-1904164.

Funders	Funder number
DOE-NNSA
DOE-NNSA’s Office of Experimental Sciences
Office of Experimental Sciences
Texas Advanced Computing Center
National Science Foundation	OAC-1818253, DMR-1904164
U.S. Department of Energy
Office of Science	DE-AC02-06CH11357
Argonne National Laboratory

Keywords

diamond anvil cell
equation of state
high pressure
shear strength
transition metal borides

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title = "Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride to 208 GPa",

abstract = "The compression behavior of the hexagonal AlB2 phase of Hafnium Diboride (HfB2) was studied in a diamond anvil cell to a pressure of 208 GPa by axial X-ray diffraction employing platinum as an internal pressure standard. The deformation behavior of HfB2 was studied by radial X-ray diffraction technique to 50 GPa, which allows for measurement of maximum differential stress or compressive yield strength at high pressures. The hydrostatic compression curve deduced from radial X-ray diffraction measurements yielded an ambient-pressure volume V0 = 29.73 {\AA}3/atom and a bulk modulus K0 = 282 GPa. Density functional theory calculations showed ambient-pressure volume V0 = 29.84 {\AA}3/atom and bulk modulus K0 = 262 GPa, which are in good agreement with the hydrostatic experimental values. The measured compressive yield strength approaches 3% of the shear modulus at a pressure of 50 GPa. The theoretical strain-stress calculation shows a maximum shear stress τmax~39 GPa along the (1−10) [110] direction of the hexagonal lattice of HfB2, which thereby can be an incompressible high strength material for extreme-environment applications.",

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author = "Kaleb Burrage and Lin, {Chia Min} and Chen, {Cheng Chien} and Vohra, {Yogesh K.}",

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AU - Vohra, Yogesh K.

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N2 - The compression behavior of the hexagonal AlB2 phase of Hafnium Diboride (HfB2) was studied in a diamond anvil cell to a pressure of 208 GPa by axial X-ray diffraction employing platinum as an internal pressure standard. The deformation behavior of HfB2 was studied by radial X-ray diffraction technique to 50 GPa, which allows for measurement of maximum differential stress or compressive yield strength at high pressures. The hydrostatic compression curve deduced from radial X-ray diffraction measurements yielded an ambient-pressure volume V0 = 29.73 Å3/atom and a bulk modulus K0 = 282 GPa. Density functional theory calculations showed ambient-pressure volume V0 = 29.84 Å3/atom and bulk modulus K0 = 262 GPa, which are in good agreement with the hydrostatic experimental values. The measured compressive yield strength approaches 3% of the shear modulus at a pressure of 50 GPa. The theoretical strain-stress calculation shows a maximum shear stress τmax~39 GPa along the (1−10) [110] direction of the hexagonal lattice of HfB2, which thereby can be an incompressible high strength material for extreme-environment applications.

AB - The compression behavior of the hexagonal AlB2 phase of Hafnium Diboride (HfB2) was studied in a diamond anvil cell to a pressure of 208 GPa by axial X-ray diffraction employing platinum as an internal pressure standard. The deformation behavior of HfB2 was studied by radial X-ray diffraction technique to 50 GPa, which allows for measurement of maximum differential stress or compressive yield strength at high pressures. The hydrostatic compression curve deduced from radial X-ray diffraction measurements yielded an ambient-pressure volume V0 = 29.73 Å3/atom and a bulk modulus K0 = 282 GPa. Density functional theory calculations showed ambient-pressure volume V0 = 29.84 Å3/atom and bulk modulus K0 = 262 GPa, which are in good agreement with the hydrostatic experimental values. The measured compressive yield strength approaches 3% of the shear modulus at a pressure of 50 GPa. The theoretical strain-stress calculation shows a maximum shear stress τmax~39 GPa along the (1−10) [110] direction of the hexagonal lattice of HfB2, which thereby can be an incompressible high strength material for extreme-environment applications.

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KW - shear strength

KW - transition metal borides

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Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride to 208 GPa

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