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5 papers · 2 filters
Electron cascades and secondary electron emission in graphene under energetic ion irradiation
Henrique Vázquez, Alina Kononov, Andreas Kyritsakis +3
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can g…
Computational study of crystal defects formation in Mo by machine learned molecular dynamics simulations
F. J. Dominguez-Gutierrez, J. Byggmästar, K. Nordlund +2
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perfo…
Comparison of SIA Defect Morphologies from Different Interatomic Potentials for Collision Cascades in W
Utkarsh Bhardwaj, Andrea E. Sand, Manoj Warrier
The morphology of defects formed in collision cascades is an essential aspect of the subsequent evolution of the microstructure. The morphological composition of a defect decides i…
Gaussian approximation potentials for body-centered-cubic transition metals
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accura…
Split Ga vacancies and the unusually strong anisotropy of positron annihilation spectra in -GaO
Antti Karjalainen, Vera Prozheeva, Kristoffer Simula +4
We report a systematic first principles study on positron annihilation parameters in the -GaO lattice and Ga mono-vacancy defects complemented with orientation-dependent…