High pressure study on ultra-hard transition-metal boride Os2B3 was carried out in a diamond anvil cell under isothermal and non-hydrostatic compression with platinum as an X-ray pressure standard. The ambient-pressure hexagonal phase of Os2B3 is found to be stable with a volume compression V/V0 = 0.670 ± 0.009 at the maximum pressure of 358 ± 7 GPa. Anisotropic compression behavior is observed in Os2B3 to the highest pressure, with the c-axis being the least compressible. The measured equation of state using the 3rd-order Birch-Murnaghan fit reveals a bulk modulus K0= 397 GPa and its first pressure derivative K0'= 4.0. The experimental lattice parameters and bulk modulus at ambient conditions also agree well with our density-functional-theory (DFT) calculations within an error margin of ~1%. DFT results indicate that Os2B3 becomes more ductile under compression, with a strong anisotropy in the axial bulk modulus persisting to the highest pressure. DFT further enables the studies of charge distribution and electronic structure at high pressure. The pressure-enhanced electron density and repulsion along the Os and B bonds result in a high incompressibility along the crystal c-axis. Our work helps to elucidate the fundamental properties of Os2B3 under ultrahigh pressure for potential applications in extreme environments.
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Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures
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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- Award ID(s):
- 1904164
- NSF-PAR ID:
- 10142912
- Date Published:
- Journal Name:
- Materials
- Volume:
- 13
- Issue:
- 7
- ISSN:
- 1996-1944
- Page Range / eLocation ID:
- 1657
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Journal Article:
- https://doi.org/10.3390/ma13071657
