Crystallographic Origins of Temperature-Dependent Strain Rate Sensitivity and Deformation Mechanism Transitions at TATB/F2314 Interfaces: A Molecular Dynamics Study
- 1National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100094, China
- 2Center for Applied Physics and Technology, Peking University, Beijing 100871, China
Abstract
Interfaces play a critical role in the mechanical integrity of polymer-bonded explosives (PBXs) based on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), yet how crystallographic orientation governs their temperature- and strain-rate-dependent mechanical response remains poorly understood. Here, molecular dynamics simulations were performed on interfaces between TATB and the fluoropolymer F2314, with TATB exposing the (001), (010), and (100) facets, over wide ranges of temperature and strain rate. Crystallographic orientation was found to regulate the mechanical response by determining deformation mechanisms. The edge-exposed (010) and (100) facets allowed basal-plane slip to develop within the available loading time, producing weakly temperature-dependent apparent strain rate sensitivities. In contrast, the planar (001) facet constrained basal deformation at low temperatures but underwent coupled structural rearrangement at 400 K, enabling kink band formation and increasing its rate sensitivity. Rapid loading kinetically suppressed these coordinated mechanisms and shifted deformation toward distributed molecular deformation. F2314 simultaneously accommodated heterogeneous deformation through rate- and temperature-dependent chain motion, coupling polymer relaxation to the orientation-dependent response of TATB. The competition between these processes further governed damage modes. As such, these findings establish a relationship between crystallographic geometry and interfacial deformation kinetics, providing an atomistic basis for multiscale modeling and microstructural design of TATB-based PBXs.
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BibTeX
@article{shi2026crystallographic,
title = {{Crystallographic Origins of Temperature-Dependent Strain Rate Sensitivity and Deformation Mechanism Transitions at TATB/F2314 Interfaces: A Molecular Dynamics Study}},
author = {Wendi Shi and Tingting Zhou and Yao Long and Jun Chen and Anmin He and Pei Wang},
journal = {Polymers},
year = {2026},
month = oct,
doi = {10.3390/polym18212692},
url = {https://www.mdpi.com/2073-4360/18/21/2692},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Crystallographic Origins of Temperature-Dependent Strain Rate Sensitivity and Deformation Mechanism Transitions at TATB/F2314 Interfaces: A Molecular Dynamics Study
AU - Wendi Shi
AU - Tingting Zhou
AU - Yao Long
AU - Jun Chen
AU - Anmin He
AU - Pei Wang
PY - 2026
DA - 2026/10/30
JO - Polymers
DO - 10.3390/polym18212692
UR - https://www.mdpi.com/2073-4360/18/21/2692
AB - Interfaces play a critical role in the mechanical integrity of polymer-bonded explosives (PBXs) based on 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), yet how crystallographic orientation governs their temperature- and strain-rate-dependent mechanical response remains poorly understood. Here, molecular dynamics simulations were performed on interfaces between TATB and the fluoropolymer F2314, with TATB exposing the (001), (010), and (100) facets, over wide ranges of temperature and strain rate. Crystallographic orientation was found to regulate the mechanical response by determining deformation mechanisms. The edge-exposed (010) and (100) facets allowed basal-plane slip to develop within the available loading time, producing weakly temperature-dependent apparent strain rate sensitivities. In contrast, the planar (001) facet constrained basal deformation at low temperatures but underwent coupled structural rearrangement at 400 K, enabling kink band formation and increasing its rate sensitivity. Rapid loading kinetically suppressed these coordinated mechanisms and shifted deformation toward distributed molecular deformation. F2314 simultaneously accommodated heterogeneous deformation through rate- and temperature-dependent chain motion, coupling polymer relaxation to the orientation-dependent response of TATB. The competition between these processes further governed damage modes. As such, these findings establish a relationship between crystallographic geometry and interfacial deformation kinetics, providing an atomistic basis for multiscale modeling and microstructural design of TATB-based PBXs.
SN - 2073-4360
ER -