Regensburg 1998 – wissenschaftliches Programm
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DY: Dynamik und Statistische Physik
DY 47: Gitterdynamik
DY 47.4: Vortrag
Donnerstag, 26. März 1998, 17:45–18:00, H2
Simulation of thermal conductivity and heat transport in solids — •C. Oligschleger1 and J.C. Sch"on2 — 1Institut f"ur Physikalische und Theoretische Chemie, Universit"at Bonn, Wegelerstr. 12, D-53115 Bonn und Institut f"ur Algorithmen und Wissenschaftliches Rechnen, GMD- Forschungszentrum Informationstechnik, D-53754 St.Augustin — 2Institut f"ur Anorganische Chemie und SFB408, Universit"at Bonn, Gerhard-Domagk-Str.1, D-53121 Bonn
Using molecular dynamics (MD) with classical interaction potentials we present methods to calculate thermal conductivity and heat transport in crystalline structures and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of energy and temperature over the configurations. Decay of phonons is investigated by excitations of single modes in the structures and by monitoring the time evolution of the amplitude using MD with a microcanonical ensemble. As examples, crystalline and amorphous modifications of selenium, and silica glasses are considered.