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VIBRATIONAL MODE PROPERTIES IN DISORDERED SOLIDS

DOI: 10.1615/ICHMT.2015.IntSympAdvComputHeatTransf.900
page 1030

Alan J. H. McGaughey
Department of Mechanical Engineering, Carnegie Mellon University 5000 Forbes Avenue, Pittsburgh, Pennsylvania, 15213, USA

Jason M. Larkin
Department of Mechanical Engineering, Carnegie Mellon University 5000 Forbes Avenue, Pittsburgh, Pennsylvania, 15213, USA

Résumé

Due to a lack of short- and long-range order, the vibrational modes in a disordered solid (e.g., alloys, amorphous materials) are not phonons. In this talk, I will discuss how to predict the properties of such vibrational modes, which may be propagating, diffusive, or localized. Both molecular dynamics simulations and lattice dynamics calculations are required. Two case studies will then be presented. First, to assess the virtual crystal approximation, a soft alloy described by a Lennard-Jones potential and a stiff alloy described by the Stillinger-Weber potential are studied. Second, the thermal conductivity accumulation functions for amorphous silica and amorphous silicon are predicted and compared to experimental measurements.

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