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Phonon Lifetimes and Thermal Conductivity of the Molecular Crystal α-RDX

  • Gaurav Kumar (a1), Francis G. VanGessel (a1), Daniel C. Elton (a1) and Peter W. Chung (a1)

Abstract

The heat transfer properties of the organic molecular crystal α-RDX were studied using three phonon scattering based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline materials breaks down for α-RDX. We show this breakdown is due to a large degree of anharmonicity that leads to a dominance of diffusive-like carriers. Despite being developed for disordered systems, the Allen-Feldman theory for thermal conductivity actually gives the best description of thermal transport. This is likely because diffusive carriers contribute to over 95% of the thermal conductivity in α-RDX. The dominance of diffusive carriers is larger than previously observed in other fully ordered crystalline systems. These results indicate that van der Waals bonded organic crystalline solids conduct heat in a manner more akin to amorphous materials than simple atomic crystals.

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[1]Munday, L. B., PhD Thesis, University of Maryland College Park, 2011.
[2]Dlott, D. D. and Fayer, M. D., The Journal of Chemical Physics 92 (6), 3798-3812 (1990).
[3]Kraczek, B. and Chung, P. W., The Journal of Chemical Physics 138 (7), 4505 (2013).
[4]Tokmakoff, A., Fayer, M. D. and Dlott, D. D., Journal of Physical Chemistry 97 (9), 1901-1913 (1993).
[5]Ye, S., Tonokura, K. and Koshi, M., Chemical Physics 293 (1), 1-8 (2003).
[6]Izvekov, S., Chung, P. W. and Rice, B. M., International Journal of Heat and Mass Transfer 54, 5623-5632 (2011).
[7]Kroonblawd, M. P. and Sewell, T. D., Propellants, Explosives, Pyrotechnics 41 (3), 502-513 (2016).
[8]Lee, W., Li, H., Wong, A. B., Zhang, D., Lai, M., Yu, Y., Kong, Q., Lin, E., Urban, J. J. and Grossman, J. C., National Academy of Sciences 114 (33), 8693-8697 (2017).
[9]Mukhopadhyay, S., Parker, D. S., Sales, B. C., Puretzky, A. A., Mcguire, M. A. and Lindsay, L., Science 360 (6396), 1455-1458 (2018).
[10]Simoncelli, M., Marzari, N. and Mauri, F., arXiv preprint arXiv:1901.01964, 1-10 (2019).
[11]Peierls, R., in Selected Scientific Papers Of Sir Rudolf Peierls: (With Commentary), edited by Dalitz, R. H. and Peierls, R. (Imperial College Press and World Scientific Publishing Co., Oxford, 1997), p. 15.
[12]Hardy, R. J., Physical Review 132 (1), 168-177 (1963).
[13]Lindsay, L., Broido, D. A. and Mingo, N., Physical Review B 82 (11), 5427 (2010).
[14]Lindsay, L., Broido, D. A. and Reinecke, T. L., Physical Review B 87 (16), 5201 (2013).
[15]Cahill, D. G., Watson, S. K. and Pohl, R. O., Phys. Rev. B 46 (10), 6131-6140 (1992).
[16]Allen, P. B. and Feldman, J. L., Phys. Rev. B 48 (17), 12581-12588 (1993).
[17]Larkin, J. M., PhD Thesis, Carnegie Mellon University, 2013.
[18]Larkin, J. M., McGaughey, and A. J. H, Journal of Applied Physics 114 (2), 3507 (2013).
[19]Thomas, J. A., Turney, J. E., Iutzi, R. M., Amon, C. H. and McGaughey, A. J. H., Phys. Rev. B 81 (8), 1411-1414 (2010).
[20]VanGessel, F. G., Kumar, G., Elton, D. C. and Chung, P. W., arXiv preprint arXiv:1808.08295, 1-11 (2018).
[21]Plimpton, S., J Comp Phys 117, 1-19 (1995).
[22]Gale, J. D. and Rohl, A. L., Molecular Simulation 29 (5), 291-341 (2003).
[23]VanGessel, F. G. and Chung, P. W., Computer Methods in Applied Mechanics and Engineering 317, 1012-1036 (2017).
[24]Smith, G. D. a. B. R. K., The Journal of Physical Chemistry B 103 (18), 3570-3575 (1999).
[25]Miller, M. S., Report No. ARL-TR-1319, 1997.
[26]Lindsay, L., Broido, D. A. and Mingo, N., Phys. Rev. B 80 (12), 5407 (2009).
[27]Callaway, J., Phys. Rev. 113 (4), 1046 (1959).
[28]Lindsay, L. and Broido, D. A., Journal of Physics: Condensed Matter 20 (16), 1-6 (2008).
[29]Ye, S. and Koshi, M., The Journal of Physical Chemistry B 110(37), 18515-18520 (2006).
[30]Auerbach, A. and Allen, P. B., Physical Review B 29 (6), 2884-2890 (1984).
[31]Ioffe, A. F. and Regel, A. R., in Progress in Semiconductors, edited by Gibson, A. F. (John Wiley & Sons Inc., New York, 1960), p. 237.
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