Multi-scale modelling to estimate spall parameters in metallic single crystals

TL;DR

This paper develops a multi-scale modeling approach combining molecular dynamics and hydrodynamic simulations to estimate fracture parameters like spall strength in metallic single crystals, validated against experimental data.

Contribution

It introduces a method to fit Nucleation and Growth (NAG) damage model parameters using MD simulations and applies this to predict fracture behavior in single crystal aluminum.

Findings

Fitted NAG parameters for Al from MD simulations.

Hydrodynamic simulations predict spall strength consistent with experiments.

Multi-scale model effectively estimates fracture parameters in metallic crystals.

Abstract

Modeling dynamics fracture in materials involves usage of hydrodynamic codes which solve basic conservation laws of mass, energy and momentum in space and time. This requires appropriate models to handle elastic-plastic deformation, equation of state, material strength, and fracture. Nucleation and Growth (NAG) damage model is a micro-physical model which computes amount of damage in the material by accounting for phenomena like nucleation, growth and coalescence of voids or cracks. The NAG model involves several material model parameters, such as nucleation threshold, growth threshold, etc. Traditionally these parameters are fitted to experimental void volume distributions. In the present paper we fit these parameters to molecular dynamics (MD) simulations of void nucleation and growth and use the fitted parameters in hydrodynamic simulations in a multi-scale computational approach. Cubic metallic single crystals are subjected to isotropic deformation and the nucleation of voids and their growth were post-processed from the simulations. These results are used in an in-house Particle Swarm Optimization (PSO) code to obtain NAG parameters for materials of our interest. Using these parameters in a 1D hydrodynamic code developed in-house, fracture parameters such as spall strength and thickness are obtained. The results are validated with published experimental data for Mo, Nb and Cu which have been simulated using the multi-scale model. This paper describes the application of the multi-scale model to obtain the NAG fracture model parameters of Al and its spall data. The results are compared with published experimental results in single crystal Al.