Theoretical study of interface thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene based polymer bonded explosives

Hang Fan; Guan-Song He; Zhi-Jian Yang; Fu-De Nie; Peng-Wan Chen

doi:10.7498/aps.68.20190075

Journals >Acta Physica Sinica >Volume 68 >Issue 10 >Page 106201-1 > Article

Acta Physica Sinica
Vol. 68, Issue 10, 106201-1 (2019)

Theoretical study of interface thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene based polymer bonded explosives

Hang Fan^1、2, Guan-Song He², Zhi-Jian Yang², Fu-De Nie², and Peng-Wan Chen^1、*

Author Affiliations

¹School of Mechatronical Engineering, Beijing Institute of Technology, Beijing 100081, China

²Institute of Chemical Materials, CAEP, Mianyang 621900, China

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DOI: 10.7498/aps.68.20190075 Cite this Article

Hang Fan, Guan-Song He, Zhi-Jian Yang, Fu-De Nie, Peng-Wan Chen. Theoretical study of interface thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene based polymer bonded explosives[J]. Acta Physica Sinica, 2019, 68(10): 106201-1 Copy Citation Text

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Fig. 1. The crystal structure of TATB (a), and PVDF (b).TATB和PVDF晶体结构图

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The phonon dispersion relation of TATB (a), and PVDF (b); (c) the heat capacity of TATB as a function of temperature; the Brillouin zone and high symmetry points of TATB (d), and PVDF (e).(a), (b) TATB和PVDF声子色散曲线; (c) TATB晶格热容随温度的变化; (d), (e) TATB和PVDF第一布里渊区高对称点积分路径

Fig. 2. The phonon dispersion relation of TATB (a), and PVDF (b); (c) the heat capacity of TATB as a function of temperature; the Brillouin zone and high symmetry points of TATB (d), and PVDF (e).(a), (b) TATB和PVDF声子色散曲线; (c) TATB晶格热容随温度的变化; (d), (e) TATB和PVDF第一布里渊区高对称点积分路径

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Fig. 3. Decomposition of the gamma-point eigenmodes of TATB (a), and PVDF (b); the weighted phonon density of states of TATB (c), and PVDF (d).(a), (b) TATB和PVDF的Γ点声子模分析; (c), (d) TATB和PVDF的加权声子态密度和声子态密度(小图)

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Fig. 4. (a) The interface thermal conductance of TATB-PVDF as a function of temperature; (b) phonon transmission of TATB-PVDF interface as a function of frequency.(a) TATB-PVDF界面热导率随温度变化情况; (b) TATB-PVDF界面声子透射率(黑)和累积热导率(红)

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Fig. 5. (a) EMD calculation of TATB thermal conductivity; (b) thermal conductivity of TATB-based PBXs as a function of particle size.(a) EMD方法计算TATB热导率结果; (b) TATB基PBX炸药热导率随颗粒尺寸的变化

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声子模	本文工作		蒋文灿等^[16]		Liu等^[18]/cm^–1	Exp.^[40]/cm^–1	不可约表示
声子模	波数/cm^–1	偏差/%	波数/cm^–1	偏差/%	Liu等^[18]/cm^–1	Exp.^[40]/cm^–1	不可约表示
Q27	283	–4.30	288	–2.70	292	296	E′
Q30	284	–4.32	289	–2.69	295	297	E′
Q32	330	–0.45	331	–0.30	312	332	E″
Q33	331	–1.01	332	–0.59	318	334	E″
Q36	352	–4.53	359	–2.71	370	369	E′
Q38	354	–4.55	362	–2.42	371	371	E′
Q42	380	–2.72	382	–2.30	391	391	${\rm{A}}_2'$
Q44	431	–3.19	440	–1.12	436	445	E′
Q46	432	–3.88	441	–1.78	438	449	E′
Q50	507	–3.27	518	–1.14	520	524	E′
Q64	699	–0.72	680	–3.41	704	704	E′
Q65	700	–0.72	696	–1.27	708	705	E′
Q88	869	–0.28	846	–2.87	870	871	E′
Q89	872	–0.39	851	–2.74	874	875	E′
Q91	1027	–0.06	996	–3.11	1026	1028	E′
Q94	1029	–0.23	1001	–2.91	1032	1031	E′
Q105	1217	0.14	1154	–5.02	1215	1215	E′
Q107	1221	0.19	1162	–4.67	1219	1219	E′
Q109	1308	–0.34	1244	–5.18	1320	1312	E′
Q111	1313	–0.35	1250	–5.16	1327	1318	E′
Q119	1442	–0.33	1407	–2.76	1446	1447	E′
Q127	1551	–0.93	1542	–1.53	1575	1566	${\rm{A}}_1'$
Q129	1560	–2.07	1548	–2.82	1586	1593	E′
Q130	1564	–2.33	1549	–3.25	1596	1601	E′
Q134	3281	2.39	3325	3.78	3313	3204	E′
Q138	3298	2.66	3351	4.29	3334	3213	${\rm{A}}_1'$
Q142	3399	2.91	3439	4.12	3436	3303	E′

Table 1.

Comparison of the Raman modes of TATB crystal obtained in the present and previous calculations with experimental results.

TATB部分Raman活性模计算数值与文献结果的比较

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