Molecular dynamics study on the shear deformation process and crystal transformation of Polyvinylidene Fluoride

YY Sun and XL Tang and XR Dai and L Zheng and JT Liu, MATERIALS TODAY COMMUNICATIONS, 41, 111017 (2024).

DOI: 10.1016/j.mtcomm.2024.111017

In this paper, the effects of temperature and shear deformation velocity on the mechanical behavior, microstructure, and crystalline transformation of Polyvinylidene Fluoride (PVDF) are investigated by molecular dynamics (MD) simulation. Furthermore, the interactions and mechanisms inherent to the crystalline transformation of PVDF in the shear deformation process are explored at the microscopic level. The simulation results show that with the temperature increases from 250 degrees C to 500 degrees C, the shear modulus decreases from 15.66 to 3.66 GPa, becoming 23.4 % of the original, which leads to a more difficult crystal transformation from alpha- to beta phase; with the shear deformation velocity increases from 0.05 to 0.15 & Aring;/fs, the shear modulus increases from 9.04 to 12.31 GPa, becoming 136.2 % of the original, which leads to a more difficult crystal transformation from alpha- to beta- phase. Moreover, the force applied to the molecular chain affects the transition from alpha- to beta- phase during shear deformation. The degree of crystal transformation is higher at locations with influential forces.

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