Inelastic Neutron Scattering and Density Functional Theory- Molecular Dynamics Study of Si Dynamics in Ti3SiC2
Observed differences between measured and calculated elastic constants for Ti3SiC2 are investigated using Density Functional Theory and Inelastic Neutron Scattering. The agreement between the calculated lattice dynamics and the dynamics measured by inelastic neutron scattering is considered good except at energies below similar to 20meV where discrepancies suggest anharmonic potentials. This sugge