Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

He, Bang; Vo, Truong; Newell, Pania

doi:10.1007/s00366-022-01708-4

Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

Journal Article · 20 July 2022 · Engineering with Computers

DOI:https://doi.org/10.1007/s00366-022-01708-4· OSTI ID:1883361

He, Bang ^[1]; Vo, Truong ^[2]; ^[2]

Univ. of Utah, Salt Lake City, UT (United States); University of Utah
Univ. of Utah, Salt Lake City, UT (United States)

Microscopic features (e.g, pore shapes, sizes, and distribution) in porous material substantially affect the overall mechanical properties such as stiffness and strength. In turn, these material properties determine the macroscopic behaviors of fracture in the porous material. In certain cases, macroscopic properties can be derived from the porous skeleton and void ratio (i.e., porosity), but in many other cases, such derivation is a challenging task. This paper presents a numerical investigation of microporosity and micropore shapes effect on the macrofracture behavior in porous amorphous silica. For this study, we extend the recently-proposed combined molecular dynamic (MD) and phase-field (PF) fracture modeling approach by including different pore shapes in the atomistic domain. In the MD simulations, we adopt ReaxFF to evaluate the material properties, where four different micropore cases are considered. Based on the material properties derived from MD simulations, the macrofracture propagation of porous media is studied using hybrid PF simulation. In the characterization of the pore structure, the concept of pore ligament is proposed to relate the pore shape and the critical energy release rate. Two classical fracture problems were used to evaluate the effect of pore shape on the macrofracture behavior. The results of the case study show that although the micropore shapes change the macrofracture behaviors, these effects vary with the geometry and loading conditions of macroscopic boundary value problems. Furthermore, the case study also shows that the influence of micropore structure can be captured at the macroscopic level through the material properties derived from the MD simulations.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0019285

OSTI ID:: 1883361

Journal Information:: Engineering with Computers, Journal Name: Engineering with Computers Journal Issue: 6 Vol. 38; ISSN 0177-0667

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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