3 papers
physics.chem-ph2024
Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential
Rina Ibragimova, Mikhail S. Kuklin, Tigany Zarrouk +1
We present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these el…
cond-mat.mtrl-sci2021
Fermiology of two-dimensional titanium carbide and nitride MXenes
Mohammad Bagheri, Rina Ibragimova, Hannu-Pekka Komsa
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applicati…
cond-mat.mtrl-sci2020
First principles study of stability of MXenes under electron beam
Rina Ibragimova, Zhong-Peng Lv, Hannu-Pekka Komsa
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-…