Comprehensive study of massively overlapping cascades in common elemental metals
Abstract
Massively overlapping cascades simulations were carried out in 21 elemental metals: Be, Al, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Rh, Pd, Ag, Hf, Ta, W, Pt, Au and Pb. These elements have simple FCC, BCC and HCP lattice structures. For each element, 2000 cumulative 5 keV cascades were simulated using molecular dynamics. The overlapping cascades were simulated using various classical analytical interatomic potentials as well as with machine-learning interatomic potentials for many of the elements. The general conclusion is that results from massively overlapping cascades simulations are very sensitive to the choice of interatomic potential across the periodic table. Furthermore, we see that FCC metals all form stacking fault tetrahedra due to irradiation, and also typically include interstitial type Shockley partial and Frank type dislocations. In BCC materials typically form interstitial 1/2⟨1 1 1⟩ dislocations, but vacancy type 1/2⟨1 1 1⟩ dislocations were also observed in V and Nb. HCP materials tend to form complex dislocation structures mainly consisting of a-type dislocations that can be of both vacancy or interstitial type. Correlations between saturated defect concentrations and fundamental underlying material properties are explored.
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BibTeX
@misc{fellman2026comprehensive,
title = {{Comprehensive study of massively overlapping cascades in common elemental metals}},
author = {Aslak Fellman and Jesper Byggmästar and Fredric Granberg},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.11910},
eprint = {2610.11910},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.11910},
}
RIS
TY - UNPB
TI - Comprehensive study of massively overlapping cascades in common elemental metals
AU - Aslak Fellman
AU - Jesper Byggmästar
AU - Fredric Granberg
PY - 2026
DA - 2026/10/08
PB - arXiv
DO - 10.48550/arxiv.2610.11910
UR - https://arxiv.org/abs/2610.11910
AB - Massively overlapping cascades simulations were carried out in 21 elemental metals: Be, Al, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Rh, Pd, Ag, Hf, Ta, W, Pt, Au and Pb. These elements have simple FCC, BCC and HCP lattice structures. For each element, 2000 cumulative 5 keV cascades were simulated using molecular dynamics. The overlapping cascades were simulated using various classical analytical interatomic potentials as well as with machine-learning interatomic potentials for many of the elements. The general conclusion is that results from massively overlapping cascades simulations are very sensitive to the choice of interatomic potential across the periodic table. Furthermore, we see that FCC metals all form stacking fault tetrahedra due to irradiation, and also typically include interstitial type Shockley partial and Frank type dislocations. In BCC materials typically form interstitial 1/2⟨1 1 1⟩ dislocations, but vacancy type 1/2⟨1 1 1⟩ dislocations were also observed in V and Nb. HCP materials tend to form complex dislocation structures mainly consisting of a-type dislocations that can be of both vacancy or interstitial type. Correlations between saturated defect concentrations and fundamental underlying material properties are explored.
ER -