Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

Weck, Philippe F.; Kim, Eunja

doi:10.1039/c5dt01639h

Title: Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

Abstract

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

Authors:

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Publication Date:: Thu Jun 11 00:00:00 EDT 2015

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1235368

Report Number(s):: SAND-2015-3444J
Journal ID: ISSN 1477-9226; ICHBD9; 583604

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Dalton Transactions

Additional Journal Information:: Journal Volume: 44; Journal Issue: 28; Journal ID: ISSN 1477-9226

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Weck, Philippe F., and Kim, Eunja. Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis.  United States: N. p., 2015. 
Web.  doi:10.1039/c5dt01639h.

Copy to clipboard


                    Weck, Philippe F., & Kim, Eunja. Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis.  United States.  https://doi.org/10.1039/c5dt01639h

Copy to clipboard


                    Weck, Philippe F., and Kim, Eunja. Thu .  
"Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis".  United States.  https://doi.org/10.1039/c5dt01639h.  https://www.osti.gov/servlets/purl/1235368.

Copy to clipboard


                    
@article{osti_1235368,

  title        = {Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis},

  author       = {Weck, Philippe F. and Kim, Eunja},

  abstractNote = {The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.},

  doi          = {10.1039/c5dt01639h},

  journal      = {Dalton Transactions},

  number       = 28,

  volume       = 44,

  place        = {United States},

  year         = {Thu Jun 11 00:00:00 EDT 2015},

  month        = {Thu Jun 11 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1039/c5dt01639h

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Radioactive Isotopes of Element 43
journal, July 1937

Perrier, C.; SegrÈ, E.
Nature, Vol. 140, Issue 3535
DOI: 10.1038/140193b0

α-Manganese Phases containing Technetium-99
journal, November 1961

Lam, D. J.; Darby, J. B.; Downey, J. W.
Nature, Vol. 192, Issue 4804
DOI: 10.1038/192744b0

Crystal chemistry of some technetium-containing oxides
journal, December 1964

Muller, O.; White, W. B.; Roy, R.
Journal of Inorganic and Nuclear Chemistry, Vol. 26, Issue 12
DOI: 10.1016/0022-1902(64)80152-4

The thermal conductivity of technetium
journal, June 1965

Baker, D. E.
Journal of the Less Common Metals, Vol. 8, Issue 6
DOI: 10.1016/0022-5088(65)90083-4

Über die Existenz eines Technetiumcarbides
journal, May 1962

Trzebiatowski, W.; Rudziński, J.
Zeitschrift für Chemie, Vol. 2, Issue 5
DOI: 10.1002/zfch.19620020517

An investigation of the vanadium-technetium alloy system
journal, May 1968

Koch, C. C.; Love, G. R.
Journal of the Less Common Metals, Vol. 15, Issue 1
DOI: 10.1016/0022-5088(68)90006-4

A low temperature X-ray investigation of technetium and the TcMo A-15 compound
journal, October 1972

Marples, J. A. C.; Koch, C. C.
Physics Letters A, Vol. 41, Issue 4
DOI: 10.1016/0375-9601(72)90902-4

Superconductivity of technetium and technetium carbide
journal, December 1966

Giorgi, A. L.; Szklarz, E. G.
Journal of the Less Common Metals, Vol. 11, Issue 6
DOI: 10.1016/0022-5088(66)90091-9

Superconducting Properties of Technetium
journal, March 1967

Sekula, S. T.; Kernohan, R. H.; Love, G. R.
Physical Review, Vol. 155, Issue 2
DOI: 10.1103/PhysRev.155.364

The electrical resistivity of technetium from 8.0° to 1700° K
journal, January 1967

Koch, C. C.; Love, G. R.
Journal of the Less Common Metals, Vol. 12, Issue 1
DOI: 10.1016/0022-5088(67)90065-3

Heat capacity of technetium
journal, December 1975

Trainor, R. J.; Brodsky, M. B.
Physical Review B, Vol. 12, Issue 11
DOI: 10.1103/PhysRevB.12.4867

Current Status of the Thermodynamic Data for Technetium and Its Compounds and Aqueous Species
journal, January 2005

Rard, Joseph A.
Journal of Nuclear and Radiochemical Sciences, Vol. 6, Issue 3
DOI: 10.14494/jnrs2000.6.3_197

Technetium: Chemistry and Radiopharmaceutical Applications
book, February 2000

Schwochau, Klaus
DOI: 10.1002/9783527613366

Design of targeting ligands in medicinal inorganic chemistry
journal, January 2006

Storr, Tim; Thompson, Katherine H.; Orvig, Chris
Chemical Society Reviews, Vol. 35, Issue 6
DOI: 10.1039/b514859f

The preparation of substitution-inert 99Tc metal-fragments: Promising candidates for the design of new 99mTc radiopharmaceuticals
journal, August 2006

Tisato, Francesco; Porchia, Marina; Bolzati, Cristina
Coordination Chemistry Reviews, Vol. 250, Issue 15-16
DOI: 10.1016/j.ccr.2006.01.022

Technetium in the Nuclear Fuel Cycle, in Medicine and in the Environment
journal, January 1993

Lieser, K. H.
Radiochimica Acta, Vol. 63, Issue s1
DOI: 10.1524/ract.1993.63.special-issue.5

Evidence for the Interaction of Technetium Colloids with Humic Substances by X-ray Absorption Spectroscopy
journal, April 2004

Maes, A.; Geraedts, K.; Bruggeman, C.
Environmental Science & Technology, Vol. 38, Issue 7
DOI: 10.1021/es034720s

The heat capacity of Tc0.85Ru0.15 alloy
journal, February 2000

van der Laan, R. R.; Konings, R. J. M.
Journal of Alloys and Compounds, Vol. 297, Issue 1-2
DOI: 10.1016/S0925-8388(99)00586-1

Heat capacities of technetium metal and technetium–ruthenium alloy
journal, May 2002

Shirasu, Yoshiro; Minato, Kazuo
Journal of Alloys and Compounds, Vol. 337, Issue 1-2
DOI: 10.1016/S0925-8388(01)01933-8

Modeling of heat capacities of metals
journal, September 1989

Krikorian, Oscar H.; Lai, David Y.
Journal of Nuclear Materials, Vol. 167
DOI: 10.1016/0022-3115(89)90420-0

Thermodynamic properties of technetium
journal, March 1989

Guillermet, Armando Fernández; Grimvall, Göran
Journal of the Less Common Metals, Vol. 147, Issue 2
DOI: 10.1016/0022-5088(89)90194-X

The thermodynamic properties of rhenium on ITS-90
journal, September 1996

Arblaster, J. W.
Calphad, Vol. 20, Issue 3
DOI: 10.1016/S0364-5916(96)00036-3

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Perdew, John P.; Chevary, J. A.; Vosko, S. H.
Physical Review B, Vol. 46, Issue 11
DOI: 10.1103/PhysRevB.46.6671

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite
journal, January 2012

Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F.
Dalton Transactions, Vol. 41, Issue 32
DOI: 10.1039/c2dt31242e

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide
journal, January 2013

Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F.
Dalton Transactions, Vol. 42, Issue 13
DOI: 10.1039/c3dt32536a

First-principles study of anhydrite, polyhalite and carnallite
journal, February 2014

Weck, Philippe F.; Kim, Eunja; Jové-Colón, Carlos F.
Chemical Physics Letters, Vol. 594
DOI: 10.1016/j.cplett.2014.01.015

Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates
journal, February 2014

Weck, Philippe F.; Kim, Eunja
The Journal of Physical Chemistry C, Vol. 118, Issue 9
DOI: 10.1021/jp411461m

Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO ₂ (OH) ₂
journal, January 2014

Weck, Philippe F.; Kim, Eunja
Dalton Trans., Vol. 43, Issue 45
DOI: 10.1039/C4DT02455A

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Matrix Eigenvector Methods
book, January 1983

Davidson, Ernest R.
Methods in Computational Molecular Physics
DOI: 10.1007/978-94-009-7200-1_4

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
Physical Review B, Vol. 49, Issue 23
DOI: 10.1103/PhysRevB.49.16223

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
Physical Review B, Vol. 78, Issue 13
DOI: 10.1103/PhysRevB.78.134106

Interplay between structure, stoichiometry and properties of technetium nitrides
journal, January 2011

Weck, Philippe F.; Kim, Eunja; Czerwinski, Kenneth R.
Dalton Transactions, Vol. 40, Issue 25
DOI: 10.1039/c1dt10334b

Origin of the zone-center [001] LO-phonon anomaly in superconducting hcp transition metals
journal, November 1981

Liu, S. H.; Stassis, C.; Ho, K. -M.
Physical Review B, Vol. 24, Issue 9
DOI: 10.1103/PhysRevB.24.5093

Phonon anomalies and superconductivity in the hcp metals, Tc, Re, and Ru
journal, July 1981

Smith, H. G.; Wakabayashi, N.
Solid State Communications, Vol. 39, Issue 2
DOI: 10.1016/0038-1098(81)90693-1

Finite Elastic Strain of Cubic Crystals
journal, June 1947

Birch, Francis
Physical Review, Vol. 71, Issue 11
DOI: 10.1103/PhysRev.71.809

The Compressibility of Media under Extreme Pressures
journal, September 1944

Murnaghan, F. D.
Proceedings of the National Academy of Sciences, Vol. 30, Issue 9
DOI: 10.1073/pnas.30.9.244

Elastic moduli and Debye temperature of polycrystalline technetium by ultrasonic velocity measurements
journal, January 1970

Love, G. R.; Koch, C. C.; Whaley, H. L.
Journal of the Less Common Metals, Vol. 20, Issue 1
DOI: 10.1016/0022-5088(70)90039-1

Thermal expansions of technetium–ruthenium alloys
journal, March 2002

Shirasu, Yoshiro; Minato, Kazuo
Journal of Alloys and Compounds, Vol. 335, Issue 1-2
DOI: 10.1016/S0925-8388(01)01806-0

Superconductivity and the Fermi surface of Tc
journal, June 1980

Asokamani, R.; Iyakutti, K.
Journal of Physics F: Metal Physics, Vol. 10, Issue 6
DOI: 10.1088/0305-4608/10/6/016

Electronic, superconducting, and optical properties of technetium from its augmented-plane-wave band structure
journal, April 1983

Chatterjee, Parsathi
Physical Review B, Vol. 27, Issue 8
DOI: 10.1103/PhysRevB.27.4722

Anharmonic lattice vibrations in simple metals
journal, June 1983

Rosén, J.; Grimvall, G.
Physical Review B, Vol. 27, Issue 12
DOI: 10.1103/PhysRevB.27.7199

Works referencing / citing this record:

Infrared and Raman spectroscopy of α-ZrW ₂ O ₈ : A comprehensive density functional perturbation theory and experimental study
journal, May 2018

Weck, Philippe F.; Gordon, Margaret E.; Greathouse, Jeffery A.
Journal of Raman Spectroscopy, Vol. 49, Issue 8
DOI: 10.1002/jrs.5396

Reverse-martensitic hcp-to-fcc transformation in technetium under shock compression
journal, July 2018

Kim, Eunja; Weck, Philippe F.; Mattsson, Thomas R.
Journal of Applied Physics, Vol. 124, Issue 3
DOI: 10.1063/1.5040148

Similar Records in DOE PAGES and OSTI.GOV collections:

Density Functional Perturbation Theory Analysis of Negative Thermal Expansion Materials: A Combined Computational and Experimental Study of α-ZrW₂O₈

Journal Article Weck, Philippe F. ; Gordon, Margaret Ellen ; Bryan, Charles R. ; ... - Journal of Physical Chemistry. C

Cubic zirconium tungstate (α-ZrW₂O₈), a notorious negative thermal expansion (NTE) material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Spectroscopic, mechanical and thermodynamic properties have been derived from DFPT calculations. A systematic comparison of DFPT-simulated infrared, Raman, and phonon density-of-state spectra with Fourier transform far-/mid-infrared and Raman data collected in this study, as well as with available inelastic neutron scattering measurements, shows the supe-rior accuracy of the PBEsol exchange-correlation functional over standard PBE calculations. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with the observed NTE characteristics of α-ZrW₂O₈. The standard molar heat capacity is predicted to be Cmore »« less
https://doi.org/10.1002/jrs.5396

Full Text Available
Assessing exchange-correlation functionals for elasticity and thermodynamics of $α$ - ${ZrW}_{2} O_{8}$ : A density functional perturbation theory study

Journal Article Weck, Philippe F. ; Kim, Eunja ; Greathouse, Jeffery A. ; ... - Chemical Physics Letters

Elastic and thermodynamic properties of negative thermal expansion (NTE) αα-ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ~2% with PBEsol and 6% with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be Cmore »« less
Cited by 6
https://doi.org/10.1016/j.cplett.2018.03.025

Full Text Available
Anharmonic thermodynamic properties and phase boundary across the postperovskite transition in MgSi O 3

Journal Article Zhang, Zhen ; Wentzcovitch, Renata M. - Physical Review. B

To address the effects of lattice anharmonicity across the perovskite to postperovskite transition in MgSiO₃, we conduct calculations using the phonon quasiparticle (PHQ) approach. The PHQ is based on abinitio molecular dynamics and, in principle, captures full anharmonicity. Free energies in the thermodynamic limit (N → ∞) are computed using temperature-dependent quasiparticle dispersions within the phonon gas model. Systematic results on anharmonic thermodynamic properties and phase boundary are reported. Both the local density approximation and the generalized gradient approximation calculations are performed to provide confident constraints on these properties. Anharmonic effects are demonstrated by comparing results with those obtained usingmore »« less
https://doi.org/10.1103/physrevb.106.054103

Full Text Available
THE LATTICE DYNAMICS OF AN ANHARMONIC CRYSTAL

Journal Article Cowley, R A - Advan. Phys.

The theory of the physical properties of an anharmonic crystal is discussed by using the thermodynamic Green's functions for the phonons. A penturbation procedure is developed to obtain the Green's functions and it is shown that for some purposes a quasi-harmonic approximation is useful, in which the frequencies of the normal modes are those determined by infra-red or neutron spectrometry. The thermodynamic, elastic, dielectric, and scattering properties of an anharmonic crystal are discussed in terms of the Green's functions, and detailed expressions are given for the more important contributions. Detailed numerical calculations are presented of the thermal expansion, dielectric properties,more »« less
https://doi.org/10.1080/00018736300101333
Phonon and Thermodynamic Properties in YNi{sub 2}B{sub 2}C and LuNi{sub 2}B{sub 2}C from First-Principles Study

Journal Article Liu, Lili ; Wu, Xiaozhi ; Xu, Weiwei ; ... - Journal of Superconductivity and Novel Magnetism

The thermodynamic properties of the tetragonal RNi{sub 2}B{sub 2}C (R=Y, Lu) are investigated by means of the density-functional theory (DFT) and density-functional perturbation theory (DFPT) within the quasiharmonic approximation (QHA). The phonon dispersion curves and phonon total and partial density of states are studied, and it is found that the phonon branches can be divided into three obvious regions: a low-frequency region (LFR), an intermediate-frequency region (IFR), and a high-frequency region (HFR). The temperature dependence of the various quantities including isothermal bulk modulus, thermal expansion coefficient, and heat capacity is obtained, and the variation features of these quantities with temperaturemore » are discussed in detail.« less
https://doi.org/10.1007/S10948-017-4442-5

Similar Records

Title: Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

Abstract

Citation Formats

Radioactive Isotopes of Element 43 journal, July 1937

α-Manganese Phases containing Technetium-99 journal, November 1961

Crystal chemistry of some technetium-containing oxides journal, December 1964

The thermal conductivity of technetium journal, June 1965

Über die Existenz eines Technetiumcarbides journal, May 1962

An investigation of the vanadium-technetium alloy system journal, May 1968

A low temperature X-ray investigation of technetium and the TcMo A-15 compound journal, October 1972

Superconductivity of technetium and technetium carbide journal, December 1966

Superconducting Properties of Technetium journal, March 1967

The electrical resistivity of technetium from 8.0° to 1700° K journal, January 1967

Heat capacity of technetium journal, December 1975

Current Status of the Thermodynamic Data for Technetium and Its Compounds and Aqueous Species journal, January 2005

Technetium: Chemistry and Radiopharmaceutical Applications book, February 2000

Design of targeting ligands in medicinal inorganic chemistry journal, January 2006

The preparation of substitution-inert 99Tc metal-fragments: Promising candidates for the design of new 99mTc radiopharmaceuticals journal, August 2006

Technetium in the Nuclear Fuel Cycle, in Medicine and in the Environment journal, January 1993

Evidence for the Interaction of Technetium Colloids with Humic Substances by X-ray Absorption Spectroscopy journal, April 2004

The heat capacity of Tc0.85Ru0.15 alloy journal, February 2000

Heat capacities of technetium metal and technetium–ruthenium alloy journal, May 2002

Modeling of heat capacities of metals journal, September 1989

Thermodynamic properties of technetium journal, March 1989

The thermodynamic properties of rhenium on ITS-90 journal, September 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal, September 1992

Generalized Gradient Approximation Made Simple journal, October 1996

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite journal, January 2012

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide journal, January 2013

First-principles study of anhydrite, polyhalite and carnallite journal, February 2014

Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates journal, February 2014

Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO 2 (OH) 2 journal, January 2014

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Matrix Eigenvector Methods book, January 1983

Special points for Brillouin-zone integrations journal, June 1976

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Interplay between structure, stoichiometry and properties of technetium nitrides journal, January 2011

Origin of the zone-center [001] LO-phonon anomaly in superconducting hcp transition metals journal, November 1981

Phonon anomalies and superconductivity in the hcp metals, Tc, Re, and Ru journal, July 1981

Finite Elastic Strain of Cubic Crystals journal, June 1947

The Compressibility of Media under Extreme Pressures journal, September 1944

Elastic moduli and Debye temperature of polycrystalline technetium by ultrasonic velocity measurements journal, January 1970

Thermal expansions of technetium–ruthenium alloys journal, March 2002

Superconductivity and the Fermi surface of Tc journal, June 1980

Electronic, superconducting, and optical properties of technetium from its augmented-plane-wave band structure journal, April 1983

Anharmonic lattice vibrations in simple metals journal, June 1983

Infrared and Raman spectroscopy of α-ZrW 2 O 8 : A comprehensive density functional perturbation theory and experimental study journal, May 2018

Reverse-martensitic hcp-to-fcc transformation in technetium under shock compression journal, July 2018

Radioactive Isotopes of Element 43
journal, July 1937

α-Manganese Phases containing Technetium-99
journal, November 1961

Crystal chemistry of some technetium-containing oxides
journal, December 1964

The thermal conductivity of technetium
journal, June 1965

Über die Existenz eines Technetiumcarbides
journal, May 1962

An investigation of the vanadium-technetium alloy system
journal, May 1968

A low temperature X-ray investigation of technetium and the TcMo A-15 compound
journal, October 1972

Superconductivity of technetium and technetium carbide
journal, December 1966

Superconducting Properties of Technetium
journal, March 1967

The electrical resistivity of technetium from 8.0° to 1700° K
journal, January 1967

Heat capacity of technetium
journal, December 1975

Current Status of the Thermodynamic Data for Technetium and Its Compounds and Aqueous Species
journal, January 2005

Technetium: Chemistry and Radiopharmaceutical Applications
book, February 2000

Design of targeting ligands in medicinal inorganic chemistry
journal, January 2006

The preparation of substitution-inert 99Tc metal-fragments: Promising candidates for the design of new 99mTc radiopharmaceuticals
journal, August 2006

Technetium in the Nuclear Fuel Cycle, in Medicine and in the Environment
journal, January 1993

Evidence for the Interaction of Technetium Colloids with Humic Substances by X-ray Absorption Spectroscopy
journal, April 2004

The heat capacity of Tc0.85Ru0.15 alloy
journal, February 2000

Heat capacities of technetium metal and technetium–ruthenium alloy
journal, May 2002

Modeling of heat capacities of metals
journal, September 1989

Thermodynamic properties of technetium
journal, March 1989

The thermodynamic properties of rhenium on ITS-90
journal, September 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Generalized Gradient Approximation Made Simple
journal, October 1996

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite
journal, January 2012

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide
journal, January 2013

First-principles study of anhydrite, polyhalite and carnallite
journal, February 2014

Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates
journal, February 2014

Layered uranium( vi ) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO ₂ (OH) ₂
journal, January 2014

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Matrix Eigenvector Methods
book, January 1983

Special points for Brillouin-zone integrations
journal, June 1976

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Interplay between structure, stoichiometry and properties of technetium nitrides
journal, January 2011

Origin of the zone-center [001] LO-phonon anomaly in superconducting hcp transition metals
journal, November 1981

Phonon anomalies and superconductivity in the hcp metals, Tc, Re, and Ru
journal, July 1981

Finite Elastic Strain of Cubic Crystals
journal, June 1947

The Compressibility of Media under Extreme Pressures
journal, September 1944

Elastic moduli and Debye temperature of polycrystalline technetium by ultrasonic velocity measurements
journal, January 1970

Thermal expansions of technetium–ruthenium alloys
journal, March 2002

Superconductivity and the Fermi surface of Tc
journal, June 1980

Electronic, superconducting, and optical properties of technetium from its augmented-plane-wave band structure
journal, April 1983

Anharmonic lattice vibrations in simple metals
journal, June 1983

Infrared and Raman spectroscopy of α-ZrW ₂ O ₈ : A comprehensive density functional perturbation theory and experimental study
journal, May 2018

Reverse-martensitic hcp-to-fcc transformation in technetium under shock compression
journal, July 2018