1 research outputs found
Diffuse Inelastic Neutron Scattering from Anharmonic Vibrations in Cuprite
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic
neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K.
Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the
high-energy phonon modes. Classical MD simulations with a machine learning
interatomic potential reproduced general features of the DII, especially with a
Langevin thermostat. The DII originates from random phase shifts of vibrating
O-atoms that have anharmonic interactions with neighboring Cu-atoms