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

Weck, Philippe F.; Kim, Eunja

doi:10.1039/c5dt01639h

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

Journal Article · Thu Jun 11 00:00:00 EDT 2015 · Dalton Transactions

DOI:https://doi.org/10.1039/c5dt01639h· OSTI ID:1235368

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

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

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

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

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235368

Report Number(s):: SAND--2015-3444J; 583604

Journal Information:: Dalton Transactions, Journal Name: Dalton Transactions Journal Issue: 28 Vol. 44; ISSN 1477-9226; ISSN ICHBD9

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory Weck, Philippe F.; Kim, Eunja; Tikare, Veena Dalton Transactions, Vol. 44, Issue 43 https://doi.org/10.1039/c5dt03403e	journal	January 2015
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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