https://doi.org/10.1140/epja/i2007-10532-1
Regular Article - Theoretical Physics
Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals
1
Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623, Berlin, Germany
2
Institute of Physics, University of Szczecin, Szczecin, Poland
* e-mail: huke@physik.tu-berlin.de,
Received:
31
May
2007
Accepted:
1
February
2008
Published online:
4
March
2008
In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required.
PACS: 25.60.Pj Fusion reactions – / 82.20.Wt Computational modeling; simulation – / 34.10.+x General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.) – / 26.20.-f Hydrostatic stellar nucleosynthesis –
© Società Italiana di Fisica and Springer-Verlag, 2008
