Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals

Journal Article · Fri May 05 00:00:00 EDT 2006 · Applied Physics Letters

OSTI ID:940149

Gee, R; Maiti, A; Fried, L

Careful thermometric analysis (TMA) on powders of micron-sized triamino-trinitrobenzene (TATB) crystallites are shown to display irreversible growth in volume when subjected to repeated cycles of heating and cooling. Such behavior is counter-intuitive to typical materials response to simulated annealing cycles in atomic-scale molecular dynamics. However, through coarse-grained simulations using a mesoscale Hamiltonian we quantitatively reproduce irreversible growth behavior in such powdered material. We demonstrate that irreversible growth happens only in the presence of intrinsic crystalline anisotropy, and is mediated by particles much smaller than the average crystallite size.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 940149
• Report Number(s): UCRL-JRNL-221255; APPLAB; TRN: US200823%%527
• Journal Information: Applied Physics Letters, Vol. 90; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANISOTROPY
ANNEALING
HAMILTONIANS
HEATING
SIMULATION
TATB