Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

MP Kroonblawd and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 139, 074503 (2013).

DOI: 10.1063/1.4816667

Bond stretching and three-center angle bending potentials have been developed to extend an existing rigid-bond 1,3,5-triamino-2,4,6-trinitrobenzene molecular dynamics force field D. Bedrov, O. Borodin, G. D. Smith, T. D. Sewell, D. M. Dattelbaum, and L. L. Stevens, J. Chem. Phys. 131, 224703 (2009) for simulations requiring fully flexible molecules. The potentials were fit to experimental vibrational spectra and electronic structure predictions of vibrational normal modes using a combination of zero kelvin eigenmode analysis for the isolated molecule and power spectra for the isolated molecule and crystal. A reverse non-equilibrium molecular dynamics method F. Muller- Plathe, J. Chem. Phys. 106, 6082 (1997) was used to obtain the room temperature, atmospheric pressure thermal conductivity along three directions in a well-defined, non-orthogonal basis. The thermal conductivity was found to be significantly anisotropic with values 1.13 +/- 0.07, 1.07 +/- 0.07, and 0.65 +/- 0.03 W m(-1) K-1 for directions nominally parallel to the a, b, and c lattice vectors, respectively. (C) 2013 AIP Publishing LLC.

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