ONE-DIMENSIONAL DYNAMICS OF LATTICE THERMAL TRANSPORT

Non-equilibrium molecular dynamics is used to investigate the energy t ransport in both disordered and anharmonic linear chains under thermal stress by analysing the contribution to thermal flow of the vibration al normal modes. A thermal balance of the normal-mode energy is built up by considering the anharmonic interaction and the coupling with the reservoirs. The non-equilibrium normal-mode dynamics is studied and i t is shown that, for both harmonic and anharmonic systems, the steady- state lattice thermal conductivity is described by a set of stationary normal modes with broadened and overlapping Fourier spectra. The orig in of the thermal gradient is discussed. Because of the small number o f atoms the bulk conductivity cannot be established.