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Atomic Green Function 1-D atomic Chain simulation

By Timothy S Fisher1, Zhen Huang1, Wei Zhang1

1. Purdue University

Calculation of Thermal Conductance of an Atomic Chain

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Archive Version 1.1
Published on 12 Oct 2007, unpublished on 17 Oct 2007
Latest version: 1.12.1. All versions

doi:10.4231/D34F1MH69 cite this

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Abstract

This simulation tool solves simple 1D phonon transport problems by the atomistic Green's function (AGF) method. A phonon transmission function is derived from Green's functions and, using the transmission function, the thermal conductance integral in Landauer form is computed. Within the theoretical framework of the AGF, the required inputs to calculate conductance are the masses of atoms and an appropriate interatomic potential. Homogeneous and heterogeneous atomic chains can be simulated.

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