Abstract
Technetium-99 Is A Highly Radioactive Isotope With A Long Half-Life That Is Common In Nuclear Waste. It Volatizes At A Low Temperature, Which Poses A Significant Challenge To The Clean-Up And Containment Processes. Due To Difficulties In Purifying Technetium Compounds, Their Thermophysical Properties Have Not Been Measured Or Calculated. Here, First Principle Methods Are Used Along With The Quasi Quasi-Harmonic Harmonic Approximation To Compute The Debye Temperature, Volumetric Thermal Expansion Coefficient, Bulk Modulus, And Heat Capacity Of Rutile TcO2 For Temperatures Ranging From 0 To 1500 K And Applied Pressures Ranging From 0 To 255 GPa. The Computed Atomic Structures Agree Well With The Results From Diffraction Measurements. The Computed Thermophysical Properties Are In The Neighborhood Of Other Rutile Metal Oxides And, In Particular, Are Within Approximately 10–13% Of Rutile ReO2, Which Is Frequently Used As A Substitute For TcO2 In Experimental Studies.
Recommended Citation
H. Zhong et al., "The Thermophysical Properties Of TcO2," Crystals, vol. 14, no. 3, article no. 228, MDPI, Mar 2024.
The definitive version is available at https://doi.org/10.3390/cryst14030228
Department(s)
Materials Science and Engineering
Publication Status
Open Access
Keywords and Phrases
first-principles calculations; technetium; thermophysical properties
International Standard Serial Number (ISSN)
2073-4352
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 The Authors, All rights reserved.
Creative Commons Licensing
This work is licensed under a Creative Commons Attribution 4.0 License.
Publication Date
01 Mar 2024
