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Journal of Chemical Physics / Volume 130 / Issue 20 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 130, 204106 (2009); http://dx.doi.org/10.1063/1.3141982 (9 pages)

A homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity with a three-body potential

Kranthi K. Mandadapu1, Reese E. Jones2, and Panayiotis Papadopoulos1

1Department of Mechanical Engineering, University of California, Berkeley, California 94720-1740, USA
2Sandia National Laboratories, Livermore, California 94551-0969, USA

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(Received 13 April 2009; accepted 4 May 2009; published online 28 May 2009)

In this work, Evans’ homogeneous nonequilibrium molecular dynamics method for estimating thermal conductivity is extended to systems employing three-body potentials. This extension is put on a firm theoretical basis and applied to a silicon lattice modeled by the Stillinger–Weber potential. Two new methods are suggested for estimating the thermal conductivity based on a range of values of the fictitious force. Also, kinetic theory is used to estimate the linear range of the fictitious force necessary to bias the heat flow, thereby potentially reducing the number of simulations needed to estimate thermal conductivity.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORY
  3. THERMAL CONDUCTIVITY FOR A THREE-BODY POTENTIAL
  4. RESULTS
    1. Argon using the Lennard-Jones potential
    2. Silicon using the Stillinger-Weber potential
  5. DISCUSSION

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KEYWORDS and PACS

Keywords

elemental semiconductors, kinetic theory, molecular dynamics method, silicon, thermal conductivity

PACS

  • 66.70.Df

    Metals, alloys, and semiconductors

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3141982

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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