3 papers
cond-mat.mtrl-sci2026
Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture
Alireza Sepehrinezhad, Ali Mohammadi Dinani, Ece Gunay +4
Ferroelectric switching in heterostructures couples composition, layer topology, temperature, and interfacial boundary conditions. ReaxFF molecular dynamics isolates these variable…
physics.chem-ph2026
ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
Ali Mohammadi Dinani, Alireza Sepehrinezhad, Anirban Phukan +7
Empirical reactive force field (RFF) molecular dynamics enables atomistic simulation of bond breaking, bond formation, charge redistribution, and structural evolution in chemically…
cond-mat.mtrl-sci2025
Polarization switching on the open surfaces of the wurtzite ferroelectric nitrides: ferroelectric subsystems and electrochemical reactivity
Yongtao Liu, Anton V. Ievlev, Eugene A. Eliseev +5
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From…