Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride t

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

doi:10.3390/ma15082762

Experimental and Computational Studies of Compression and Deformation Behavior of Hafnium Diboride t

Journal Article · 01 April 2022 · Materials

DOI:https://doi.org/10.3390/ma15082762· OSTI ID:1865456

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

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; NSF

OSTI ID:: 1865456

Journal Information:: Materials, Journal Name: Materials Journal Issue: (8) Vol. 15

Country of Publication:: United States

Language:: ENGLISH

References (41)

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory Wu, Xifan; Vanderbilt, David; Hamann, D. R. Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035105	journal	July 2005
Analysis of lattice strains measured under nonhydrostatic pressure Singh, Anil K.; Balasingh, C.; Mao, Ho-kwang Journal of Applied Physics, Vol. 83, Issue 12 https://doi.org/10.1063/1.367872	journal	June 1998
Abnormal physical behaviors of hafnium diboride under high pressure Liang, Hao; Peng, Fang; Guan, Shixue Applied Physics Letters, Vol. 115, Issue 23 https://doi.org/10.1063/1.5128771	journal	December 2019
Neutron Diffraction at Metal Borides, Ru ₂ B ₃ and Os ₂ B ₃ Frotscher, Michael; Senyshyn, Anatoliy; Albert, Barbara Zeitschrift für anorganische und allgemeine Chemie, Vol. 638, Issue 12-13 https://doi.org/10.1002/zaac.201200350	journal	September 2012
Structure phase transition and elastic properties of hafnium: First-principles study Hao, YanJun; Zhu, Jun; Zhang, Lin Philosophical Magazine Letters, Vol. 91, Issue 1 https://doi.org/10.1080/09500839.2010.529087	journal	January 2011
Study of the compression behavior and elastic properties of HfB2 ceramics using experimental method and first-principles calculations Liang, Hao; Sun, Weiguo; Li, Xin Journal of Alloys and Compounds, Vol. 808 https://doi.org/10.1016/j.jallcom.2019.151764	journal	November 2019
Electronic, dynamical, and thermal properties of ultra-incompressible superhard rhenium diboride: A combined first-principles and neutron scattering study Zhou, W.; Wu, H.; Yildirim, T. Physical Review B, Vol. 76, Issue 18 https://doi.org/10.1103/PhysRevB.76.184113	journal	November 2007
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Hydrostaticity of Pressure Media in Diamond Anvil Cells Shu-Jie, You; Liang-Chen, Chen; Chang-Qing, Jin Chinese Physics Letters, Vol. 26, Issue 9 https://doi.org/10.1088/0256-307X/26/9/096202	journal	September 2009
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Refractory Diborides of Zirconium and Hafnium Fahrenholtz, William G.; Hilmas, Gregory E.; Talmy, Inna G. Journal of the American Ceramic Society, Vol. 90, Issue 5 https://doi.org/10.1111/j.1551-2916.2007.01583.x	journal	May 2007
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Inherent anisotropy in transition metal diborides and microstructure/property tailoring in ultra-high temperature ceramics—A review Zhang, Guo-Jun; Ni, De-Wei; Zou, Ji Journal of the European Ceramic Society, Vol. 38, Issue 2 https://doi.org/10.1016/j.jeurceramsoc.2017.09.012	journal	February 2018
First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB ₂ , TM = Sc, Ti, Y, Zr) Zhang, Meiguang; Wang, Hui; Wang, Hongbo Inorganic Chemistry, Vol. 49, Issue 15 https://doi.org/10.1021/ic100214v	journal	August 2010
Thermal Expansion of Micro- and Nanocrystalline HfB2 Kovalev, D. Yu.; Shilkin, S. P.; Konovalikhin, S. V. High Temperature, Vol. 57, Issue 1 https://doi.org/10.1134/S0018151X18050164	journal	January 2019
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Thermoelastic properties of ReB ₂ at high pressures and temperatures and comparison with Pt, Os, and Re Kavner, Abby; Armentrout, Matthew M.; Rainey, Emma S. G. Journal of Applied Physics, Vol. 110, Issue 9 https://doi.org/10.1063/1.3657776	journal	November 2011
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Ideal strength of Mg2X (X = Si, Ge, Sn and Pb) from first-principles Fan, Tou-Wen; Ke, Jiang-Ling; Fu, Ling Journal of Magnesium and Alloys, Vol. 1, Issue 2 https://doi.org/10.1016/j.jma.2013.06.002	journal	June 2013
Hydrostatic limits of 11 pressure transmitting media Klotz, S.; Chervin, J-C.; Munsch, P. Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413 https://doi.org/10.1088/0022-3727/42/7/075413	journal	March 2009
Tungsten boride shields in a spherical tokamak fusion power plant Windsor, Colin G.; Astbury, Jack O.; Davidson, James J. Nuclear Fusion, Vol. 61, Issue 8 https://doi.org/10.1088/1741-4326/ac09ce	journal	July 2021
Q uantum ESPRESSO toward the exascale Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005082	journal	April 2020
The ideal strength of transition metal diborides TMB2 (TM=Ti, Zr, Hf): Plastic anisotropy and the role of prismatic slip Zhang, Xinghong; Luo, Xiaoguang; Li, Jinping Scripta Materialia, Vol. 62, Issue 8 https://doi.org/10.1016/j.scriptamat.2010.01.009	journal	April 2010
Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations Zhang, Xinghong; Luo, Xiaoguang; Han, Jiecai Computational Materials Science, Vol. 44, Issue 2 https://doi.org/10.1016/j.commatsci.2008.04.002	journal	December 2008
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides Vajeeston, P.; Ravindran, P.; Ravi, C. Physical Review B, Vol. 63, Issue 4 https://doi.org/10.1103/PhysRevB.63.045115	journal	January 2001
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Zur Theorie der Elastizit�tsgrenze und der Festigkeit kristallinischer K�rper Frenkel, J. Zeitschrift f�r Physik, Vol. 37, Issue 7-8 https://doi.org/10.1007/BF01397292	journal	July 1926
Ultrahigh-pressure scales for gold and platinum at pressures up to 550 GPa Yokoo, Manabu; Kawai, Nobuaki; Nakamura, Kazutaka G. Physical Review B, Vol. 80, Issue 10 https://doi.org/10.1103/PhysRevB.80.104114	journal	September 2009
Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures Burrage, Kaleb C.; Park, Changyong; Vohra, Yogesh K. Journal of Applied Physics, Vol. 129, Issue 20 https://doi.org/10.1063/5.0050057	journal	May 2021
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . Reuss, A. ZAMM - Zeitschrift für Angewandte Mathematik und Mechanik, Vol. 9, Issue 1 https://doi.org/10.1002/zamm.19290090104	journal	January 1929
Oxidation resistance of hafnium diboride—silicon carbide from 1400 to 2000 °C Carney, Carmen M. Journal of Materials Science, Vol. 44, Issue 20 https://doi.org/10.1007/s10853-009-3799-7	journal	August 2009
Synthesis of Ultra-Incompressible Superhard Rhenium Diboride at Ambient Pressure Chung, H. -Y.; Weinberger, M. B.; Levine, J. B. Science, Vol. 316, Issue 5823 https://doi.org/10.1126/science.1139322	journal	April 2007
Superhard Rhenium/Tungsten Diboride Solid Solutions Lech, Andrew T.; Turner, Christopher L.; Lei, Jialin Journal of the American Chemical Society, Vol. 138, Issue 43 https://doi.org/10.1021/jacs.6b08616	journal	October 2016
The Elastic Behaviour of a Crystalline Aggregate Hill, R. Proceedings of the Physical Society. Section A, Vol. 65, Issue 5 https://doi.org/10.1088/0370-1298/65/5/307	journal	May 1952
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress Le Page, Yvon; Saxe, Paul Physical Review B, Vol. 65, Issue 10 https://doi.org/10.1103/PhysRevB.65.104104	journal	February 2002
Electronic structure and anisotropic compression of Os ₂ B ₃ to 358 GPa Burrage, Kaleb C.; Lin, Chia-Min; Chen, Wei-Chih Journal of Physics: Condensed Matter, Vol. 32, Issue 40 https://doi.org/10.1088/1361-648X/ab9ae9	journal	July 2020
Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations Zang, Chenpeng; Sun, Hong; Tse, John S. Physical Review B, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevB.86.014108	journal	July 2012

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