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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 themore » material highly incompressible along the c-axis. Our study helps to establish the fundamental basis for anisotropic compression of ReB2 under ultrahigh pressures« less

Authors:
 [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Alabama, Birmingham, AL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1608873
Grant/Contract Number:  
DMR-1904164; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Materials
Additional Journal Information:
Journal Volume: 13; Journal Issue: 7; Journal ID: ISSN 1996-1944
Publisher:
MDPI
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE; transition metal borides; superhard materials; high pressure studies; diamond anvil cell; ab initio calculations; elastic constants; crystal anisotropy

Citation Formats

Burrage, Kaleb C., Lin, Chia-Min, Chen, Wei-Chih, Chen, Cheng-Chien, and Vohra, Yogesh K. Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures. United States: N. p., 2020. Web. doi:10.3390/ma13071657.
Burrage, Kaleb C., Lin, Chia-Min, Chen, Wei-Chih, Chen, Cheng-Chien, & Vohra, Yogesh K. Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures. United States. doi:https://doi.org/10.3390/ma13071657
Burrage, Kaleb C., Lin, Chia-Min, Chen, Wei-Chih, Chen, Cheng-Chien, and Vohra, Yogesh K. Fri . "Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures". United States. doi:https://doi.org/10.3390/ma13071657. https://www.osti.gov/servlets/purl/1608873.
@article{osti_1608873,
title = {Experimental and Computational Studies on Superhard Material Rhenium Diboride under Ultrahigh Pressures},
author = {Burrage, Kaleb C. and Lin, Chia-Min and Chen, Wei-Chih and Chen, Cheng-Chien and Vohra, Yogesh K.},
abstractNote = {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},
doi = {10.3390/ma13071657},
journal = {Materials},
number = 7,
volume = 13,
place = {United States},
year = {2020},
month = {4}
}

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