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We have performed quasielastic and inelastic neutron scattering (QENS andINS) measurements from 300 K to 1173 K to investigate the Na-diffusion andunderlying host dynamics in Na2Ti3O7. The QENS data show that the Na atomsundergo localized jumps up to 1173 K. The ab-initio molecular dynamics (AIMD)simulations supplement the measurements and show 1-d long-ranged diffusionalong the a-axis above 1500 K. The simulations indicate that the occupancy ofthe interstitial site is critical for long-range diffusion. Thenudged-elastic-band (NEB) calculation confirmed that the activation energybarrier is lowest for diffusion along the a-axis. In the experimental phononspectra the peaks at 10 and 14 meV are dominated by Na dynamics that disappearon warming, suggesting low-energy phonons significantly contribute to large Navibrational amplitude at elevated temperatures that enhances the Na hoppingprobability. We have also calculated the mode Gr\"uneisen parameters of thephonons and thereby calculated the volume thermal expansion coefficient, whichis found to be in excellent agreement with available experimental data.

Sodium Diffusion and Dynamics in Na2Ti3O7: Neutron Scattering and Ab-initio Simulations