Experimental and computational studies on superhard material rhenium diboride under ultrahigh pressures

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

doi:10.3390/ma13071657

Experimental and computational studies on superhard material rhenium diboride under ultrahigh pressures

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

Neutron Optics & Polarization

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Abstract

An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB₂) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB₂ for the first time up to a pressure of 241 GPa (volume compression V/V₀ = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB₂ was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB₂ is well represented by the bulk modulus K₀ = 364 GPa and its first pressure derivative K₀ = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB₂ becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB₂ under ultrahigh pressures.

Original language	English
Article number	1657
Journal	Materials
Volume	13
Issue number	7
DOIs	https://doi.org/10.3390/ma13071657
State	Published - Apr 1 2020

Funding

C.-M.L., W.-C.C., and C.-C.C. performed DFT calculations and contributed to theoretical analysis. Y.K.V. development of the manuscript for publication. K.C.B., C.-C.C., and Y.K.V. prepared the original draft manuscript. coordinated the development of the manuscript for publication. K.B., C.-C.C., and Y.K.V. prepared the original tdhreafmt amnaunsucrsicprti.pt. All authors reviewed and edited the manuscript. All authors have read and agreed to the published version of the manuscript. Funding: This research is funded by the U.S. National Science Foundation under Metals and Metallic Funding: This research is funded by the U.S. National Science Foundation under Metals and Metallic expressed in this material are those of the authors and do not necessarily reflect the views of the National Nanostructures program Grant No. DMR-1904164. Any opinions, findings, and conclusions or Science Foundation. recommendations expressed in this material are those of the authors and do not necessarily reflect the views of Acknowledgments: Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source the National Science Foundation. (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA\u2019s Office of Experimental SAccieknncoews.leTdhgemAednvtsa:nPcoedrtiPohnos toofn tShoisu rwceorisk awUer.Se. pDeerpfoarrmtmeden attoHf EPnCeArgTy((SDecOtoEr) O16f)f,i cAedovfaSnccieendc PehUosteornFSaocuilritcye 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. Experimental Sciences. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science Frontera is made possible by National Science Foundation award OAC-1818253. 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 study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, or in the decision to Advanced Computing Center. Frontera is made possible by National Science Foundation award OAC-1818253. publish the results. Conflicts of Interest: The authors declare no conflict of interest. The funders had no role in the design of the Rsteufdeyr;einnc tehse collection, analyses, or interpretation of data; in the writing of the manuscript, or in the decision to publish the results. 1. Friedrich, A.; Winkler, B.; Juarez-Arellano, E.A.; Bayarjargal, L. Synthesis of Binary Transition Metal This research is funded by the U.S. National Science Foundation under Metals and Metallic Nanostructures program Grant No. DMR-1904164. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. 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 National Science Foundation award OAC-1818253.

Keywords

Ab initio calculations
Crystal anisotropy
Diamond anvil cell
Elastic constants
High pressure studies
Superhard materials
Transition metal borides

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title = "Experimental and computational studies on superhard material rhenium diboride under ultrahigh pressures",

abstract = "An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB2) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB2 for the first time up to a pressure of 241 GPa (volume compression V/V0 = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB2 was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB2 is well represented by the bulk modulus K0 = 364 GPa and its first pressure derivative K0 = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB2 becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB2 under ultrahigh pressures.",

keywords = "Ab initio calculations, Crystal anisotropy, Diamond anvil cell, Elastic constants, High pressure studies, Superhard materials, Transition metal borides",

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

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AU - Burrage, Kaleb C.

AU - Lin, Chia Min

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AU - Vohra, Yogesh K.

PY - 2020/4/1

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N2 - An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB2) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB2 for the first time up to a pressure of 241 GPa (volume compression V/V0 = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB2 was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB2 is well represented by the bulk modulus K0 = 364 GPa and its first pressure derivative K0 = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB2 becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB2 under ultrahigh pressures.

AB - An emerging class of superhard materials for extreme environment applications are compounds formed by heavy transition metals with light elements. In this work, ultrahigh pressure experiments on transition metal rhenium diboride (ReB2) were carried out in a diamond anvil cell under isothermal and non-hydrostatic compression. Two independent high-pressure experiments were carried out on ReB2 for the first time up to a pressure of 241 GPa (volume compression V/V0 = 0.731 ± 0.004), with platinum as an internal pressure standard in X-ray diffraction studies. The hexagonal phase of ReB2 was stable under highest pressure, and the anisotropy between the a-axis and c-axis compression increases with pressure to 241 GPa. The measured equation of state (EOS) above the yield stress of ReB2 is well represented by the bulk modulus K0 = 364 GPa and its first pressure derivative K0 = 3.53. Corresponding density-functional-theory (DFT) simulations of the EOS and elastic constants agreed well with the experimental data. DFT results indicated that ReB2 becomes more ductile with enhanced tendency towards metallic bonding under compression. The DFT results also showed strong crystal anisotropy up to the maximum pressure under study. The pressure-enhanced electron density distribution along the Re and B bond direction renders the material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB2 under ultrahigh pressures.

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KW - Crystal anisotropy

KW - Diamond anvil cell

KW - Elastic constants

KW - High pressure studies

KW - Superhard materials

KW - Transition metal borides

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VL - 13

JO - Materials

JF - Materials

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ER -

Experimental and computational studies on superhard material rhenium diboride under ultrahigh pressures

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