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Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain
 

Summary: Quasiharmonic models for the calculation of thermodynamic properties
of crystalline silicon under strain
H. Zhao and Z. Tang
Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign,
Urbana, Illinois 61801
G. Li
Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign,
Urbana, Illinois 61801
N. R. Alurua
Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign,
Urbana, Illinois 61801
Received 4 October 2005; accepted 1 February 2006; published online 31 March 2006
Quasiharmonic models with Tersoff Phys. Rev. B 38, 9902 1988 interatomic potential are used
to study the thermodynamic properties of crystalline silicon. It is shown that, compared to the
molecular dynamics simulation data, the reciprocal space quasiharmonic model accurately predicts
the thermal properties for temperatures up to 800 K. For higher temperatures, anharmonic effects
become significant. With a significantly higher computational cost, the results from the real space
quasiharmonic model approach the results from the reciprocal space quasiharmonic model as the
number of atoms increases. The local quasiharmonic model does not accurately describe the thermal
properties as it neglects the vibrational coupling of the atoms. We also investigate the effect of the

  

Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collections: Engineering; Materials Science