Equation of state for technetium from X-ray diffraction and first-principle calculations

Mast, Daniel S.; Kim, Eunja; Siska, Emily M.; Poineau, Frederic; Czerwinski, Kenneth R.; Lavina, Barbara; Forster, Paul M.

doi:10.1016/j.jpcs.2016.03.007

Equation of state for technetium from X-ray diffraction and first-principle calculations

Journal Article · Sun Mar 20 00:00:00 EDT 2016 · Journal of Physics and Chemistry of Solids

DOI:https://doi.org/10.1016/j.jpcs.2016.03.007· OSTI ID:1332762

Mast, Daniel S. ^[1]; Kim, Eunja ^[2]; Siska, Emily M. ^[2]; Poineau, Frederic ^[2]; Czerwinski, Kenneth R. ^[2]; Lavina, Barbara ^[2]; Forster, Paul M. ^[2]

Univ. of Nevada, Las Vegas, NV (United States); University of Nevada Las Vegas
Univ. of Nevada, Las Vegas, NV (United States)

Here, the ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressure scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with an ambient isothermal bulk modulus of B_0T = 288 GPa and a first pressure derivative of B' = 5.9(2) best represent the compression behavior of technetium metal.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Univ. of Nevada, Las Vegas, NV (United States)

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

Grant/Contract Number:: AC02-06CH11357; AC04-94AL85000; FG02-99ER45775; NA0001974; NA0001982

OSTI ID:: 1332762

Alternate ID(s):: OSTI ID: 1333840
OSTI ID: 1359445
OSTI ID: 1249257

Report Number(s):: SAND--2015-0656J; PII: S0022369716300506

Journal Information:: Journal of Physics and Chemistry of Solids, Journal Name: Journal of Physics and Chemistry of Solids Journal Issue: C Vol. 95; ISSN 0022-3697

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (32)

Elastic and Bonding Properties of Transition Metals Walzer, U. physica status solidi (b), Vol. 125, Issue 1 https://doi.org/10.1002/pssb.2221250104	journal	September 1984
Effect of pressure and temperature on the lattice parameters of rhenium Liu, Lin-Gun; Takahashi, Taro; Bassett, William A. Journal of Physics and Chemistry of Solids, Vol. 31, Issue 6 https://doi.org/10.1016/0022-3697(70)90138-1	journal	June 1970
Elastic moduli and Debye temperature of polycrystalline technetium by ultrasonic velocity measurements Love, G. R.; Koch, C. C.; Whaley, H. L. Journal of the Less Common Metals, Vol. 20, Issue 1 https://doi.org/10.1016/0022-5088(70)90039-1	journal	January 1970
Thermodynamic properties of technetium Guillermet, Armando Fernández; Grimvall, Göran Journal of the Less Common Metals, Vol. 147, Issue 2 https://doi.org/10.1016/0022-5088(89)90194-X	journal	March 1989
∂Tc/∂P for technetium and a comment on its sign in relation to the other transition metal superconductors Chu, C. W.; Gardner, W. E.; Smith, T. F. Physics Letters A, Vol. 26, Issue 12 https://doi.org/10.1016/0375-9601(68)90161-8	journal	May 1968
Bulk properties of the stabilized uniform ‘metallic’ electron gas in transition metals Wojciechowski, Kazimierz F. Physica B: Condensed Matter, Vol. 229, Issue 1 https://doi.org/10.1016/S0921-4526(96)00502-9	journal	December 1996
Application of Electron Microscopy in the Observation of Technetium and Technetium Dioxide Nanostructures Silva, G. W. Chinthaka; Poineau, Frederic; Ma, Longzhou Inorganic Chemistry, Vol. 47, Issue 24 https://doi.org/10.1021/ic8014628	journal	November 2008
Implementation of micro-ball nanodiamond anvils for high-pressure studies above 6 Mbar Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Prakapenka, Vitali B. Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms2160	journal	January 2012
Interplay between structure, stoichiometry and properties of technetium nitrides Weck, Philippe F.; Kim, Eunja; Czerwinski, Kenneth R. Dalton Transactions, Vol. 40, Issue 25 https://doi.org/10.1039/c1dt10334b	journal	January 2011
Relation between Ultrasonically Measured Properties and the Coefficients in the Solid Equation of State Overton, William C. The Journal of Chemical Physics, Vol. 37, Issue 1 https://doi.org/10.1063/1.1732931	journal	July 1962
Equation of state of rhenium and application for ultra high pressure calibration Anzellini, Simone; Dewaele, Agnès; Occelli, Florent Journal of Applied Physics, Vol. 115, Issue 4 https://doi.org/10.1063/1.4863300	journal	January 2014
New anvil designs in diamond-cells Boehler, Reinhard; De Hantsetters, Koen High Pressure Research, Vol. 24, Issue 3 https://doi.org/10.1080/08957950412331323924	journal	September 2004
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
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
T _c and its pressure dependence for technetium-based h.c.p. solid solution alloys Shelton, R. N.; Smith, T. F.; Koch, T. F. Journal of Physics F: Metal Physics, Vol. 5, Issue 10 https://doi.org/10.1088/0305-4608/5/10/015	journal	October 1975
Effect of Compression on the Decay Rate of Tc 9 9 m Metal Porter, R. A.; McMillan, W. G. Physical Review, Vol. 117, Issue 3 https://doi.org/10.1103/PhysRev.117.795	journal	February 1960
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
High-pressure x-ray diffraction studies on rhenium up to 216 GPa (2.16 Mbar) Vohra, Yogesh K.; Duclos, Steven J.; Ruoff, Arthur L. Physical Review B, Vol. 36, Issue 18 https://doi.org/10.1103/PhysRevB.36.9790	journal	December 1987
Theoretical isothermal equation of state of rhenium Sikka, S. K.; Vijayakumar, V. Physical Review B, Vol. 38, Issue 15 https://doi.org/10.1103/PhysRevB.38.10926	journal	November 1988
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
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
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
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations Dewaele, Agnès; Torrent, Marc; Loubeyre, Paul Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104102	journal	September 2008
Isothermal equation of state for gold with a He-pressure medium Takemura, K.; Dewaele, A. Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104119	journal	September 2008
Structural and magnetic properties of Tc n @ C 60 endohedral metalofullerenes: First-principles predictions Weck, Philippe F.; Kim, Eunja; Czerwinski, Kenneth R. Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125448	journal	March 2010
Ultrasonic equation of state of rhenium Manghnani, Murli H.; Katahara, Keith; Fisher, Edward S. Physical Review B, Vol. 9, Issue 4 https://doi.org/10.1103/PhysRevB.9.1421	journal	February 1974
Effect of Pressure on the Decay Constant of Tc 9 9 m Mazaki, Hiromasa; Nagatomo, Tsuneto; Shimizu, Sakae Physical Review C, Vol. 5, Issue 5 https://doi.org/10.1103/PhysRevC.5.1718	journal	May 1972
Effective hydrostatic limits of pressure media for high-pressure crystallographic studies Angel, Ross J.; Bujak, Maciej; Zhao, Jing Journal of Applied Crystallography, Vol. 40, Issue 1 https://doi.org/10.1107/S0021889806045523	journal	January 2007
Portable laser-heating system for diamond anvil cells Dubrovinsky, L.; Glazyrin, K.; McCammon, C. Journal of Synchrotron Radiation, Vol. 16, Issue 6 https://doi.org/10.1107/S0909049509039065	journal	October 2009

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Zero-Kelvin Compression Isotherms of the Elements 1 ≤ Z ≤ 92 to 100 GPa Young, David A.; Cynn, Hyunchae; Söderlind, Per Journal of Physical and Chemical Reference Data, Vol. 45, Issue 4 https://doi.org/10.1063/1.4963086	journal	December 2016
Reverse-martensitic hcp-to-fcc transformation in technetium under shock compression Kim, Eunja; Weck, Philippe F.; Mattsson, Thomas R. Journal of Applied Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.5040148	journal	July 2018

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Equation of state for technetium from X-ray diffraction and first-principle calculations

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References (32)

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