Anomalous elastic behavior of tantalum at high pressures: Experimental and theoretical studies

Qi, Xintong; Wang, Siheng; Chen, Sibo; Cai, Nao; Li, Baosheng

doi:10.1016/j.ijrmhm.2021.105691

Title: Anomalous elastic behavior of tantalum at high pressures: Experimental and theoretical studies

Journal Article · Thu Sep 09 00:00:00 EDT 2021 · International Journal of Refractory and Hard Metals

DOI:https://doi.org/10.1016/j.ijrmhm.2021.105691· OSTI ID:1977217

Qi, Xintong ^[1]; Wang, Siheng ^[1]; Chen, Sibo ^[1]; Cai, Nao ^[2]; Li, Baosheng ^[1]

Stony Brook Univ., NY (United States)
Stony Brook Univ., NY (United States); University of Chinese Academy of Sciences, Beijing (China)

Elastic wave velocities of polycrystalline tantalum have been measured up to 13.6 GPa at room temperature using ultrasonic interferometry technique in a multi-anvil apparatus. The bulk and shear moduli, as well as their pressure derivatives are obtained using Eulerian 3rd order finite strain equations, yielding K_S0 = 193.9(29) GPa, G₀ = 69.3(10) GPa, K_S0' = 3.18(5) and G_0' = 0.88(1). Here the Steinberg-Guinan yield stress model is examined using the current shear modulus and its pressure derivative, where a slightly lower A₀ = 0.0127 GPa^–1 compared to previous studies is obtained. First-principles calculations on the elasticity of tantalum have also been performed up to 200 GPa. Anomalous softening of the elastic shear constant C₄₄ and shear wave velocity V_S is observed between 80– 180 GPa, whereas the anisotropy shows a softening-stiffening behavior with increasing pressure and reaches a minimum at around 150 GPa. Such anomalies might commonly originate from the nesting of Fermi surface for Group VB metals.

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Research Organization:: State Univ. of New York (SUNY), Albany, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003886

OSTI ID:: 1977217

Alternate ID(s):: OSTI ID: 1820213

Journal Information:: International Journal of Refractory and Hard Metals, Vol. 101, Issue C; ISSN 0263-4368

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

Anomalous softening of yield strength in tantalum at high pressures Jing, Qiumin; Wu, Qiang; Xu, Ji-an Journal of Applied Physics, Vol. 117, Issue 5 https://doi.org/10.1063/1.4906977	journal	February 2015
Elastic wave velocity measurement in multi-anvil apparatus to 10 GPa using ultrasonic interferometry Li, Baosheng; Jackson, Ian; Gasparik, Tibor Physics of the Earth and Planetary Interiors, Vol. 98, Issue 1-2 https://doi.org/10.1016/S0031-9201(96)03173-1	journal	November 1996
Equations of state of six metals above $94 GPa$ Dewaele, Agnès; Loubeyre, Paul; Mezouar, Mohamed Physical Review B, Vol. 70, Issue 9 https://doi.org/10.1103/PhysRevB.70.094112	journal	September 2004
High-pressure thermoelasticity of body-centered-cubic tantalum Gülseren, O.; Cohen, R. E. Physical Review B, Vol. 65, Issue 6 https://doi.org/10.1103/PhysRevB.65.064103	journal	January 2002
Finite basis set corrections to total energy pseudopotential calculations Francis, G. P.; Payne, M. C. Journal of Physics: Condensed Matter, Vol. 2, Issue 19 https://doi.org/10.1088/0953-8984/2/19/007	journal	May 1990
Sound velocity measurement using transfer function method Li, Baosheng; Chen, Kevin; Kung, Jennifer Journal of Physics: Condensed Matter, Vol. 14, Issue 44 https://doi.org/10.1088/0953-8984/14/44/478	journal	October 2002
High-pressure structure and elastic properties of tantalum single crystal: First principles investigation Gu, Jian-Bing; Wang, Chen-Ju; Zhang, Wang-Xi Chinese Physics B, Vol. 25, Issue 12 https://doi.org/10.1088/1674-1056/25/12/126103	journal	November 2016
Elastic Constants of Tantalum, Tungsten, and Molybdenum Featherston, F. H.; Neighbours, J. R. Physical Review, Vol. 130, Issue 4 https://doi.org/10.1103/PhysRev.130.1324	journal	May 1963
Shock compression of aluminum, copper, and tantalum Mitchell, A. C.; Nellis, W. J. Journal of Applied Physics, Vol. 52, Issue 5 https://doi.org/10.1063/1.329160	journal	May 1981
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
A constitutive model for strain rates from 10 ⁻ ⁴ to 10 ⁶ s ⁻ ¹ Steinberg, D. J.; Lund, C. M. Journal of Applied Physics, Vol. 65, Issue 4 https://doi.org/10.1063/1.342968	journal	February 1989
Elasticity of the superconducting metals V, Nb, Ta, Mo, and W at high pressure Koči, L.; Ma, Y.; Oganov, A. R. Physical Review B, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevB.77.214101	journal	June 2008
Density-functional approximation for the correlation energy of the inhomogeneous electron gas Perdew, John P. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8822	journal	June 1986
Thermoelasticity and anomalies in the pressure dependence of phonon velocities in niobium Zou, Yongtao; Li, Ying; Chen, Haiyan Applied Physics Letters, Vol. 112, Issue 1 https://doi.org/10.1063/1.5009617	journal	January 2018
Reduction of shock-wave data with mean-field potential approach Wang, Yi; Ahuja, Rajeev; Johansson, Börje Journal of Applied Physics, Vol. 92, Issue 11 https://doi.org/10.1063/1.1518781	journal	December 2002
Variation of Elastic Constants and Static Strains with Hydrostatic Pressure: A Method for Calculation from Ultrasonic Measurements Cook, Richard K. The Journal of the Acoustical Society of America, Vol. 29, Issue 4 https://doi.org/10.1121/1.1908922	journal	April 1957
First-principles simulation: ideas, illustrations and the CASTEP code Segall, M. D.; Lindan, Philip J. D.; Probert, M. J. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/301	journal	March 2002
Equation of state of tantalum to 174 GPa Cynn, Hyunchae; Yoo, Choong-Shik Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8526	journal	April 1999
Impulsive Stimulated Light Scattering at high Pressure-Precise Determination of Elastic Constants of Opaque Materials Crowhurst, J. C.; Zaug, J. M.; Abramson, E. H. High Pressure Research, Vol. 23, Issue 3 https://doi.org/10.1080/0895795031000139109	journal	September 2003
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
New applications for tantalum and tantalum alloys Buckman, R. W. JOM, Vol. 52, Issue 3 https://doi.org/10.1007/s11837-000-0100-6	journal	March 2000
A general elastic-anisotropy measure Ledbetter, Hassel; Migliori, Albert Journal of Applied Physics, Vol. 100, Issue 6 https://doi.org/10.1063/1.2338835	journal	September 2006
Refinement of the equation of state of tantalum Dewaele, Agnès; Loubeyre, Paul; Mezouar, Mohamed Physical Review B, Vol. 69, Issue 9 https://doi.org/10.1103/PhysRevB.69.092106	journal	March 2004
Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures Landa, A.; Klepeis, J.; Söderlind, P. Journal of Physics: Condensed Matter, Vol. 18, Issue 22 https://doi.org/10.1088/0953-8984/18/22/008	journal	May 2006
Prediction of New Low Compressibility Solids Liu, A. Y.; Cohen, M. L. Science, Vol. 245, Issue 4920 https://doi.org/10.1126/science.245.4920.841	journal	August 1989
Shear softening in tantalum at megabar pressures Antonangeli, Daniele; Farber, Daniel L.; Said, Ayman H. Physical Review B, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevB.82.132101	journal	October 2010
Pressure derivatives of the elastic moduli of niobium and tantalum Katahara, K. W.; Manghnani, M. H.; Fisher, E. S. Journal of Applied Physics, Vol. 47, Issue 2 https://doi.org/10.1063/1.322666	journal	February 1976
A constitutive model for metals applicable at high‐strain rate Steinberg, D. J.; Cochran, S. G.; Guinan, M. W. Journal of Applied Physics, Vol. 51, Issue 3 https://doi.org/10.1063/1.327799	journal	March 1980
Isothermal compression of bcc transition metals to 100 kbar Ming, Li‐chung; Manghnani, Murli H. Journal of Applied Physics, Vol. 49, Issue 1 https://doi.org/10.1063/1.324325	journal	January 1978
Tantalum and its alloys Cardonne, S. M.; Kumar, P.; Michaluk, C. A. International Journal of Refractory Metals and Hard Materials, Vol. 13, Issue 4 https://doi.org/10.1016/0263-4368(95)94023-R	journal	January 1995
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Structural Phase Transition of Vanadium at 69 GPa Ding, Yang; Ahuja, Rajeev; Shu, Jinfu Physical Review Letters, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevLett.98.085502	journal	February 2007
Thermal equation of state of tantalum Cohen, Ronald E.; Gülseren, O. Physical Review B, Vol. 63, Issue 22 https://doi.org/10.1103/PhysRevB.63.224101	journal	May 2001
Compressibility of 18 metals to 45 kbar Vaboya, S. N.; Kennedy, G. C. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 10 https://doi.org/10.1016/0022-3697(70)90247-7	journal	October 1970
Elastic Constants of Single Crystals of the bcc Transition Elements V, Nb, and Ta Bolef, D. I. Journal of Applied Physics, Vol. 32, Issue 1 https://doi.org/10.1063/1.1735933	journal	January 1961
First-principles investigation of elastic anomalies in niobium at high pressure and temperature Wang, Yi X.; Geng, Hua Y.; Wu, Q. Journal of Applied Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.5006396	journal	December 2017
Study of the Earth’s interior using measurements of sound velocities in minerals by ultrasonic interferometry Li, Baosheng; Liebermann, Robert C. Physics of the Earth and Planetary Interiors, Vol. 233 https://doi.org/10.1016/j.pepi.2014.05.006	journal	August 2014
Computational Alchemy: The Search for New Superhard Materials Teter, David M. MRS Bulletin, Vol. 23, Issue 1 https://doi.org/10.1557/S0883769400031420	journal	January 1998
First-principles theory of Ta up to 10 Mbar pressure: Structural and mechanical properties Söderlind, Per; Moriarty, John A. Physical Review B, Vol. 57, Issue 17 https://doi.org/10.1103/PhysRevB.57.10340	journal	May 1998
Ultrasonic Phase Velocity by the Pulse‐Echo‐Overlap Method Incorporating Diffraction Phase Corrections Papadakis, Emmanuel P. The Journal of the Acoustical Society of America, Vol. 42, Issue 5 https://doi.org/10.1121/1.1910688	journal	November 1967
Acoustic travel time gauges for in-situ determination of pressure and temperature in multi-anvil apparatus Wang, Xuebing; Chen, Ting; Qi, Xintong Journal of Applied Physics, Vol. 118, Issue 6 https://doi.org/10.1063/1.4928147	journal	August 2015
First-principles thermoelasticity of transition metals at high pressure: Tantalum prototype in the quasiharmonic limit Orlikowski, Daniel; Söderlind, Per; Moriarty, John A. Physical Review B, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevB.74.054109	journal	August 2006
Modern techniques in measuring elasticity of Earth materials at high pressure and high temperature using ultrasonic interferometry in conjunction with synchrotron X-radiation in multi-anvil apparatus Li, Baosheng; Kung, Jennifer; Liebermann, Robert C. Physics of the Earth and Planetary Interiors, Vol. 143-144 https://doi.org/10.1016/j.pepi.2003.09.020	journal	June 2004
Experimental and first-principles studies on the elastic properties of α-hafnium metal under pressure Qi, Xintong; Wang, Xuebing; Chen, Ting Journal of Applied Physics, Vol. 119, Issue 12 https://doi.org/10.1063/1.4945106	journal	March 2016
Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying Landa, A.; Söderlind, P.; Ruban, A. V. Physical Review Letters, Vol. 103, Issue 23 https://doi.org/10.1103/PhysRevLett.103.235501	journal	December 2009
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

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36 MATERIALS SCIENCE
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Title: Anomalous elastic behavior of tantalum at high pressures: Experimental and theoretical studies

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