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.


Materials Science and Engineering

Publication Status

Open Access

Keywords and Phrases

first-principles calculations; technetium; thermophysical properties

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Document Type

Article - Journal

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Final Version

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This work is licensed under a Creative Commons Attribution 4.0 License.

Publication Date

01 Mar 2024