Simulations of Thin Flyer Plate Shock Experiments Using ReaxFF: Applications to PETN, RDX, HMX and TATB

Luzheng Zhang, Siddharth Dasgupta, Adri van Duin, Alejandro Strachan, and William A. Goddard
Materials and Process Simulation Center California Institute of Technology Theoretical Division, Los Alamos National Laboratory ASCI Site Visit Meeting, October 28-29, 2003

HE Flyer Plate Simulations

V(100 +x) % expansion

NVE ~4 ps
V(100-x) % compression - > detonation velocity

NVE ~1 ps
~0.15ps ~1 ps

1. 2. 3. 4. 5.

Equilibrate: NVT for 10 ps at 300K for crystal structure; Apply x% uniaxial compression @ > detonation velocity = V(100-x)%; NVE for 1 ps at compressed volume; Apply x% uniaxal expansion at same velocity = V(100 + x)%; NVE for 4 ps at expanded volume.

Fast compressionrelaxationmild expansionrelaxation

Systems Shock Axis in Red

HE
PETN(110) PETN(001) RDX TATB -HMX -HMX -HMX -HMX

unit cell (a b c),

(26.52 13.26 13.40) (13.26 13.26 26.80) (26.36 11.57 10.71) (18.02 9.02 27.24) (15.14 23.89 11.82) (26.16 11.05 17.40) (26.54 15.80 10.95) (30.8 0 15.40 32.55)

molecules
16 16 16 16 16 16 16+8 H2O 24

atoms
464 464 336 384 488 488 472 672

PETN : Temperature
PETN (110) 10000
x=50%

PETN (001) 10000

x=50%

8000

x=40%

8000

x=40% x=30%

Temperature, K

6000 4000 2000 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Temperature, K

x=30%

6000 4000 2000 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Time, ps

Time, ps

Compression

NVE

Expansion

NVE after expansion

Detonation T = 3400K, P = 32 GPa at 1.77 g/cc. The simulation box is compressed by 30%, 40%, 50% followed by 1-ps NVE, and then expanded to 130%, 140%, and 150% within ~1 ps, followed by 4-ps NVE.

PETN: Degree of Completion

PETN (110) 180 160 140
x=50% x=40% x=30%

PETN (001) 180 160 140

x=50% x=40% x=30%

Total species

120 100 80 60 40 20 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Total species

120 100 80 60 40 20 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Time, ps

Time, ps

C5H8N4O12 2N2 + 4H2O + 3CO2 + 2CO; 16 PETN 176 product molecules

The simulation box is compressed by 30%, 40%, 50% followed by 1-ps NVE, and then expanded to 130%, 140%, and 150% within ~1 ps, followed by 4-ps NVE.

Final Configuration and Pressure for PETN(110)

X=0 13.7 GPa

X=30% 11.54 GPa

X=40% 18.1 GPa

X=50% 56.6 GPa

Experimental detonation T = 3400K, P = 32 GPa at 1.77 g/cc.

Final Configuration and Pressure for PETN(001)

X=0 8.5 GPa

X=30% 9.4 GPa

X=40% 58.1 GPa

X=50% 78.4 GPa

Experimental detonation T = 3400K, P = 32 GPa at 1.77 g/cc.

PETN: Specie Analysis

PETN(110)
PETN(001)

35 30
Number of species
Number of species

35

H2O CO2 N2

H2O CO CO2 N2 NO2 NO NO3 OH O2 PETN

30 CO 25

25 20 15 10 5 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Time, ps

20 NO2
NO 15 NO3 O2 5 PETN

10 OH 0

0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Time, ps

HMX : Temperature
x=30%
10000
alpha-HMX beta-HMX gamma-HMX

x=40%
10000
alpha-HMX beta-HMX delta-HMX gamma-HMX

8000

8000

Temperature, K

6000

Temperature, K
3.0 4.0 5.0 6.0

delta-HMX

6000

4000

4000

2000

2000

0 0.0 1.0 2.0

0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Time, ps

Time, ps

Detonation T = 2365K, P = 39.2 GPa at 1.90 g/cc.

HMX: Degree of Completion

x=30%
200
alpha-HMX beta-HMX

x=40%
200
alpha-HMX beta-HMX delta-HMX gamma-HMX

Temperature, K

150

delta-HMX gamma-HMX

150

Total species

100

100

50

50

0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

0 0.0 1.0 2.0 3.0 4.0 5.0 6.0

Time, ps

Time, ps

C4H8N8O8 4N2 + 4H2O + 4CO; 16 HMX 192 product molecules

RDX:Temperature & Degree of Completion

RDX 10000
x=50%

RDX 150
x=50%

8000

x=40%

120

x=40% x=30%

Temperature, K

6000 4000 2000 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Total species

x=30%

90 60 30 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Time, ps

Time, ps

Detonation T = 2793K, P = 33.8 GPa at 1.77 g/cc.

C3H6N6O6 3N2 + 3H2O + 3CO; 16 RDX 144 product molecules

The simulation box is compressed by 30%, 40%, 50% followed by 1-ps NVE, and then expanded to 130%, 140%, and 150% within ~1 ps, followed by 4-ps NVE.

TATB Temperature & Degree of Completion

TATB 4000 3500
x=40% x=30%

TATB 150
x=40%

Temperature, K

2500 2000 1500 1000 500 0 0.0 1.0 2.0 3.0 4.0 5.0 6.0 7.0

Total species

3000

120 90 60 30 0 0.0

x=30%

1.0

2.0

3.0

4.0

5.0

6.0

7.0

Time, ps

Time, ps

Detonation P = 29 GPa at 1.89 g/cc

C6H6N6O6 3N2 + 3H2O + 3CO + 3C; 16 TATB 192 product molecules

The simulation box is compressed by 30% and 40% followed by 1-ps NVE, and then expanded to 130% and 140% within ~1 ps, followed by 4ps NVE.

Conclusions
HE (PETN,HMX,RDX, and TATB) sensitivity is tested by Flyer Plate impact MD simulations with the ReaxFF. At constant compression/expansion ratios, degree of completion for impact induced reactions increases in this order: TATB<PETN<HMX<RDX. Among HMX at different phases, -HMX is the most sensitive, which agrees with experimental results. The flyer plate impact simulations are being applied to other HEs, e.g. CL20, DMN, etc.

This work is funded by the Department of Energy