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Atomistic Green's Function Method 1-D Atomic Chain Simulation

By Zhen Huang1, Wei Zhang1, Timothy S Fisher1

1. Purdue University

Calculation of Thermal Conductance of an Atomic Chain

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Archive Version 1.12.1
Published on 20 Oct 2009
Latest version: 1.12.2. All versions

doi:10.4231/D3M03XX04 cite this

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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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