Monte Carlo calculations of the anisotropic engineering moduli for crystalline RDX (0 GPa {le} p {le} 4 GPa)
- Los Alamos National Lab., NM (United States). Theoretical Div.
Isothermal-iosbaric Monte Carlo calculations are used in conjunction with an expression that relates the elastic stiffness tensor to the mean-square fluctuations of the strain tensor to obtain first principles predictions of the Young`s moduli, shear moduli, and Poisson`s ratios for room-temperature crystalline RDX. The results are based on numerical data obtained during previously reported calculations of the hydrostatic compression of RDX over the pressure domain 0 GPa {le} p {le} 4 GPa. Although there are no experimental data available for comparison, the predicted values of the engineering coefficients are in accord with general expectations for brittle molecular crystals. The calculations reported here are preliminary: more extensive Monte Carlo realizations are needed to yield well-converged predictions; these are underway for RDX and {beta}-HMX.
- Research Organization:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 350873
- Report Number(s):
- LA-UR-98-3820; CONF-980803-; ON: DE99002823; TRN: AHC29921%%58
- Resource Relation:
- Conference: 11. detonation symposium, Snowmass, CO (United States), 31 Aug - 4 Sep 1998; Other Information: PBD: [1998]
- Country of Publication:
- United States
- Language:
- English
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