Elastic properties of HMX.

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Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties for {beta}-, {alpha}-, and {delta}-HMX. The complete elastic tensor for each polymorph was determined at room temperature and pressure via analysis of microscopic strain fluctuations using formalism due to Rahman and Parrinello [J. Chem. Phys. 76,2662 (1982)]. Additionally, the isothermal compression curve was computed for {beta}-HMX for 0 {le} p {le} 10.6 GPa; the bulk modulus K and its pressure derivative K{prime} were obtained from two fitting forms employed previously in experimental studies of the {beta}-HMX equation of state. Overall, the results indicate good agreement between the bulk ... continued below

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16 p.

Creation Information

Sewell, T. D. (Thomas D.); Bedrov, D. (Dmitry); Menikoff, Ralph & Smith, G. D. (Grant D.) January 1, 2001.

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Description

Atomistic molecular dynamics simulations have been used to calculate isothermal elastic properties for {beta}-, {alpha}-, and {delta}-HMX. The complete elastic tensor for each polymorph was determined at room temperature and pressure via analysis of microscopic strain fluctuations using formalism due to Rahman and Parrinello [J. Chem. Phys. 76,2662 (1982)]. Additionally, the isothermal compression curve was computed for {beta}-HMX for 0 {le} p {le} 10.6 GPa; the bulk modulus K and its pressure derivative K{prime} were obtained from two fitting forms employed previously in experimental studies of the {beta}-HMX equation of state. Overall, the results indicate good agreement between the bulk modulus predicted from the measured and calculated compression curves. The bulk modulus determined directly from the elastic tensor of {beta}-HMX is in significant disagreement with the compression curve-based results. The explanation for this discrepancy is an area of current research.

Physical Description

16 p.

Source

  • Submitted to: APS Topical Conference, Shock Compression in Condensed Matter, Atlanta, Georgia, June 2001

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  • Report No.: LA-UR-01-3541
  • Grant Number: none
  • Office of Scientific & Technical Information Report Number: 975601
  • Archival Resource Key: ark:/67531/metadc928199

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Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • January 1, 2001

Added to The UNT Digital Library

  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 5:47 p.m.

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Sewell, T. D. (Thomas D.); Bedrov, D. (Dmitry); Menikoff, Ralph & Smith, G. D. (Grant D.). Elastic properties of HMX., article, January 1, 2001; United States. (digital.library.unt.edu/ark:/67531/metadc928199/: accessed November 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.