https://doi.org/10.1140/epjd/s10053-021-00202-8
Regular Article - Molecular Physics and Chemical Physics
Radioactive decay of 
in cement: a non-equilibrium first-principles investigation
1
Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University Belfast, BT7 1NN, Belfast, UK
2
Instituto de Fusión Nuclear “Guillermo Velarde”, Universidad Politécnica de Madrid, c/José Gutierrez Abascal 2, 28006, Madrid, Spain
3
Lawrence Livermore National Laboratory, 94588, Livermore, CA, USA
4
Center for Theoretical Atomic and Optical Physics, Queen’s University Belfast, University Road, BT9 1NN, Belfast, UK
5
Centre Interdisciplinaire de Nanoscience de Marseille-CNRS (UMR 7325), Aix-Marseille University, Marseille, France
Received:
31
March
2021
Accepted:
14
June
2021
Published online:
20
September
2021
Cement is an inexpensive and relatively easily manageable material that is used as a last barrier for nuclear waste disposal. Under these conditions, the cement is in contact with low radiation doses, but there is a distinct possibility of being contaminated with radioactive products. Of particular concern is the medium lived half-life product (28.8 years) due to its ability to replace Ca. undergoes 
-decay to 
which, in turn, -decays to stable 
. In this work, we discuss systematically the chain of non-equilibrium processes that result as a consequence of -decay events in cement. We first use density functional-based methods to study the consequences of the sudden increase of the nuclear charge from 
to 
, a possible induced ionization and the perturbation of the surrounding electronic charge. Secondly, we use molecular dynamics simulations to study the recoil of the daughter nucleus. Finally, we discuss the damage caused by the ionization cascade produced during the propagation of the -electron and the resulting chemical and structural perturbation.
© The Author(s) 2021
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