Atomic insights into shock-induced spallation of single-crystal aluminum through molecular dynamics modeling

Triaxial tension-induced damage behavior of nanocrystalline NiTi alloy and its dependence on grain size

Coupling of dynamic ductile damage and melting in shock-induced micro-spalling: Modeling and applications

Investigation on void growth and coalescence in single crystal copper under high-strain-rate tensile loading by atomistic simulation

The ductile fracture (DF) criterion has an important guiding significance for process simulation in predicting material safety and formability. However, knowledge regarding DF micro-mechanisms, especially temperature impact, is limited. Temperature impacts micro-void-nucleation via molecular dynamics simulations, and temperature impacts mesoscale-void-growth via representative volume element simulations of periodic boundary conditions are studied. Results of these simulations show that elevated temperature promotes micro-void-nucleation but has no apparent effect on mesoscale-void-growth. This paper develops an uncoupled DF criterion considering the effects of micro-void-nucleation, mesoscale-void-growth, and void-coalescence on damage from the multiscale viewpoint. The range of application of the developed criterion is from room temperature to below recrystallization temperature. The fracture locus of AA 2024-T351 alloy and 316LN stainless steel is constructed using the criterion and compared with the Lou criterion (Lou et al., 2012), the B&W criterion (Bai and Wierzbicki, 2008), and the Shang criterion (Shang et al., 2018). The results show that the New criterion provides better predictability. The DF criterion is also calibrated and validated using seven types of specimens processed from additive manufacturing AlSi10Mg. The Force-stroke curve and fracture morphology indicate that the criterion satisfactorily predicts DF onset in warm-working conditions and at various stress states. Therefore, the present study provides an in-depth understanding of the micro-mechanism of temperature on DF. 

A ductile fracture criterion under warm-working conditions based on the multiscale model combining molecular dynamics with finite element methods

Atomic-scale modeling of the void nucleation, growth, and coalescence in Al at high strain rates

The objective of this study was to develop a micromechanical approach for determining the Mie–Gruneisen EOS parameters of iron under the Hugoniot states. The multiscale shock technique (MSST) coupled with molecular dynamics (MD) simulations was employed to describe the shocked Hugoniot relation of single-crystal (SC) and nanocrystalline (NC) iron under high pressures. The Mie–Gruneisen equation of state (EOS) parameters, the cold pressure (Pc), the cold energy (Ec), the Gruneisen coefficient (γ), and the melting temperature (Tm) are discussed. The error between SC and NC iron results was found to be less than 1.5%. Interestingly, the differences in Hugoniot state (PH) and the internal energy between SC and NC iron were insignificant, which shows that the effect of grain size (GS) under high pressures was not significant. The Pc and Ec of SC and NC iron calculated based on the Morse potential were almost the same with those calculated based on the Born–Mayer potential; however, those calculated based on the Born–Mayer potential were a little larger at high pressures. In addition, several empirical and theoretical models were compared for the calculation of γ and Tm. The Mie–Gruneisen EOSs were shown on the 3D contour space; the pressure obtained with the Hugoniot curves as the reference was larger than that obtained with the cold curves as the reference.

Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics

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Atomic-scale modeling of the void nucleation, growth, and coalescence in Al at high strain rates

Hugoniot States and Mie–Grüneisen Equation of State of Iron Estimated Using Molecular Dynamics