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Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irra...

by Evangelia Zarkadoula, German D Samolyuk, William J Weber
Publication Type
Journal
Journal Name
Computational Materials Science
Publication Date
Page Numbers
156 to 161
Volume
162

The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. We explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.