Higher Order Elastic Instabilities of Metals: From Atom to Continuum Level

TL;DR

This paper develops a continuum theory for higher order elastic instabilities in metals, linking atom-level descriptions with macroscopic predictions, validated by molecular dynamics simulations on copper, aluminum, and iron.

Contribution

It introduces a general continuum framework for predicting elastic instabilities from atom-level data, bridging microscopic and macroscopic analyses.

Findings

The stability condition involves strain and strain gradient elastic constants.

Predicted critical strains match molecular dynamics simulation results.

The theory is equivalent to empirical atomic simulation methods for crystals.

Abstract

Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account for contributions from strain gradient. However, the strain gradient based higher order elastic theories on the elastic instabilities are not well established to enable one to predict high order instabilities of solids directly at atom level. In present work, a general continuum theory for higher order elastic instabilities is established and justified by developing an equivalent description at atom level. Our results show that mechanical instability of solids, triggered by either strain or strain gradient, is determined by a simple stability condition consisting of strain or strain gradient related elastic constants. With the atom-level description of the higher order elasticity, the strain-gradient elastic constants could be directly obtained by a molecular statics procedure and then serve as inputs of the stability condition. In this way, mechanical instabilities of three metals, i.e., copper, aluminum and iron, are predicted. Alternatively, ramp compression technique by nonequilibrium molecular dynamics (NEMD) simulations is employed to study the higher order instabilities of the three metals. The predicted critical strains at onset of instabilities agree well with the results from the NEMD simulations for all the metals. Since the only inputs for the established higher order elastic theory are the same as atomic simulations, i.e., atomic potentials and structures of solids, the established theory is completely equivalent to empirical-potential based atomic simulations methods, at least, for crystals.