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cond-mat.mtrl-sci2021
Interatomic Fe-Cr potential for modeling kinetics on Fe surfaces
Pekko Kuopanportti, Matti Ropo, Daniel Holmberg +4
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr…
cond-mat.mtrl-sci2018
Nucleation and dynamics of dislocations in mismatched heterostructures
Marco Patriarca, Antti Kuronen, Kimmo Kaski
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i…
cond-mat.mtrl-sci2016
Interatomic Fe-H potential for irradiation and embrittlement simulations
Pekko Kuopanportti, Erin Hayward, Chu-Chun Fu +2
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems wit…