Funct. Mater. 2025; 32 (4): 645-649.

doi:https://doi.org/10.15407/fm32.04.645

Modeling self-diffusion in NpO2 by connecting point defect parameters with bulk properties

Alexander Chroneos1,2, Ioannis L. Goulatis1, Lefteri H. Tsoukalas3, Ruslan V. Vovk4

1Department of Electrical and Computer Engineering, University of Thessaly, 38333 Volos, Greece
2Department of Materials, Imperial College London, London SW7 2BP, United Kingdom
3School of Nuclear Engineering, Purdue University, West Lafayette, In, USA
4Physics Department, V. Karazin Kharkiv National University, Svobody Sq.4, 61077 Kharkiv, Ukraine

Abstract: 

The energetics of oxygen self-diffusion in NpO2 over a range of temperatures is important for nuclear fuel applications. This can be realized using the cBΩ thermodynamic model where the defect Gibbs energy is proportional to the isothermal bulk modulus (B) and the mean volume per atom (Ω). In the present study we employ elastic and expansivity data in the framework of the cBΩ model to derive the oxygen self-diffusion coefficient in NpO2 in the temperature range 2000 K to 2900 K. The predicted results are in agreement with the available experimental and theoretical data.

Keywords: 
NpO<sub>2</sub>; self-diffusion; thermodynamic model

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