Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-10T06:33:46.041Z Has data issue: false hasContentIssue false
  • English
  • Français

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

Published online by Cambridge University Press:  19 June 2019

Gaurav Kumar ,
Francis G. VanGessel ,
Daniel C. Elton Open the ORCID record for Daniel C. Elton [Opens in a new window]  and
Peter W. Chung
Gaurav Kumar
Affiliation:
Department of Mechanical Engineering, University of Maryland, College Park, Maryland USA
Francis G. VanGessel
Affiliation:
Department of Mechanical Engineering, University of Maryland, College Park, Maryland USA
Daniel C. Elton
Affiliation:
Department of Mechanical Engineering, University of Maryland, College Park, Maryland USA
Peter W. Chung*
Affiliation:
Department of Mechanical Engineering, University of Maryland, College Park, Maryland USA
*
*(Email: pchung15@umd.edu)
Get access

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.

Keywords

thermal conductivityenergetic materialmolecularcrystalline
Type
Articles
Information
MRS Advances , Volume 4 , Issue 40: Quantum and Nanomaterials , 2019 , pp. 2191 - 2199
Copyright
Copyright © Materials Research Society 2019 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Munday, L. B., PhD Thesis, University of Maryland College Park, 2011.Google Scholar
Dlott, D. D. and Fayer, M. D., The Journal of Chemical Physics 92 (6), 3798-3812 (1990).CrossRefGoogle Scholar
Kraczek, B. and Chung, P. W., The Journal of Chemical Physics 138 (7), 4505 (2013).CrossRefGoogle Scholar
Tokmakoff, A., Fayer, M. D. and Dlott, D. D., Journal of Physical Chemistry 97 (9), 1901-1913 (1993).CrossRefGoogle Scholar
Ye, S., Tonokura, K. and Koshi, M., Chemical Physics 293 (1), 1-8 (2003).CrossRefGoogle Scholar
Izvekov, S., Chung, P. W. and Rice, B. M., International Journal of Heat and Mass Transfer 54, 5623-5632 (2011).CrossRefGoogle Scholar
Kroonblawd, M. P. and Sewell, T. D., Propellants, Explosives, Pyrotechnics 41 (3), 502-513 (2016).CrossRefGoogle Scholar
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).CrossRefGoogle Scholar
Mukhopadhyay, S., Parker, D. S., Sales, B. C., Puretzky, A. A., Mcguire, M. A. and Lindsay, L., Science 360 (6396), 1455-1458 (2018).CrossRefGoogle Scholar
Simoncelli, M., Marzari, N. and Mauri, F., arXiv preprint arXiv:1901.01964, 1-10 (2019).Google Scholar
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.CrossRefGoogle Scholar
Hardy, R. J., Physical Review 132 (1), 168-177 (1963).CrossRefGoogle Scholar
Lindsay, L., Broido, D. A. and Mingo, N., Physical Review B 82 (11), 5427 (2010).Google Scholar
Lindsay, L., Broido, D. A. and Reinecke, T. L., Physical Review B 87 (16), 5201 (2013).CrossRefGoogle Scholar
Cahill, D. G., Watson, S. K. and Pohl, R. O., Phys. Rev. B 46 (10), 6131-6140 (1992).CrossRefGoogle Scholar
Allen, P. B. and Feldman, J. L., Phys. Rev. B 48 (17), 12581-12588 (1993).CrossRefGoogle Scholar
Larkin, J. M., PhD Thesis, Carnegie Mellon University, 2013.Google Scholar
Larkin, J. M., McGaughey, and A. J. H, Journal of Applied Physics 114 (2), 3507 (2013).CrossRefGoogle Scholar
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).Google Scholar
VanGessel, F. G., Kumar, G., Elton, D. C. and Chung, P. W., arXiv preprint arXiv:1808.08295, 1-11 (2018).Google Scholar
Plimpton, S., J Comp Phys 117, 1-19 (1995).CrossRefGoogle Scholar
Gale, J. D. and Rohl, A. L., Molecular Simulation 29 (5), 291-341 (2003).CrossRefGoogle Scholar
VanGessel, F. G. and Chung, P. W., Computer Methods in Applied Mechanics and Engineering 317, 1012-1036 (2017).CrossRefGoogle Scholar
Smith, G. D. a. B. R. K., The Journal of Physical Chemistry B 103 (18), 3570-3575 (1999).CrossRefGoogle Scholar
Miller, M. S., Report No. ARL-TR-1319, 1997.Google Scholar
Lindsay, L., Broido, D. A. and Mingo, N., Phys. Rev. B 80 (12), 5407 (2009).CrossRefGoogle Scholar
Callaway, J., Phys. Rev. 113 (4), 1046 (1959).CrossRefGoogle Scholar
Lindsay, L. and Broido, D. A., Journal of Physics: Condensed Matter 20 (16), 1-6 (2008).Google Scholar
Ye, S. and Koshi, M., The Journal of Physical Chemistry B 110(37), 18515-18520 (2006).CrossRefGoogle Scholar
Auerbach, A. and Allen, P. B., Physical Review B 29 (6), 2884-2890 (1984).CrossRefGoogle Scholar
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.Google Scholar