The shc.out output file

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Brief description

This file contains the force-velocity correlation function [math]K(t)[/math] as defined in Eq. (18) of Ref. [1]. The method was developed based on the works by Sääskilahti et al. [2,3].

The keyword which produces the current file

File format

  • This file reads:
    • column 1: [math]K^{\rm in}(t)[/math] in units of eV3/2 amu-1/2 A-1
    • column 2: [math]K^{\rm out}(t)[/math] in units of eV3/2 amu-1/2 A-1
    • Each column has Nc rows, which is the number of correlation steps.
  • Note that the correlation function has been decomposed as described in Ref. [4]. This decomposition is useful for 2D materials but is not necessary for 3D materials. For 3D materials, one can simply sum up the two columns to get the total correlation function:

$$ K(t) = K^{\rm in}(t) + K^{\rm out}(t). $$

Tips

  • Only the potential part of the heat current has been included.

References

  • [1] Zheyong Fan, Haikuan Dong, Ari Harju, and Tapio Ala-Nissila, Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials, Phys. Rev. B 99, 064308 (2019).
  • [2] K. Sääskilahti, J. Oksanen, J. Tulkki, and S. Volz, Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces, Phys. Rev. B 90, 134312 (2014).
  • [3] K. Sääskilahti, J. Oksanen, S. Volz, and J. Tulkki, Frequency-dependent phonon mean free path in carbon nanotubes from nonequilibrium molecular dynamics, Phys. Rev. B 91, 115426 (2015).
  • [4] Zheyong Fan, Luiz Felipe C. Pereira, Petri Hirvonen, Mikko M. Ervasti, Ken R. Elder, Davide Donadio, Tapio Ala-Nissila, and Ari Harju, Thermal conductivity decomposition in two-dimensional materials: Application to graphene, Phys. Rev. B 95, 144309 (2017).