Modeling the effects of varying Ti concentration on the mechanical properties of Cu-Ti alloys

TL;DR

This study uses DFT and MD simulations to understand how varying Ti concentrations influence the mechanical properties of Cu-Ti alloys, revealing atomic-level mechanisms behind strength improvements.

Contribution

It provides a detailed atomic-scale analysis of Ti's effects on Cu's mechanical properties, combining DFT and MD simulations to explain experimental observations.

Findings

Ti increases grain boundary separation energy and tensile strength.

Adding Ti decreases stacking fault density in Cu.

Small Ti additions enhance yield strength and elastic modulus.

Abstract

The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is still missing. In this work, we address this question using density functional theory (DFT) and molecular dynamics (MD) simulations with modified embedded atom method (MEAM) interatomic potentials. First, we performed calculations of uniaxial tension deformations of small bicrystalline Cu cells using DFT static simulations. We then carried out uniaxial tension deformations on much larger bicrystalline and polycrystalline Cu cells using MEAM MD simulations. In bicrystalline Cu, the inclusion of Ti increases the grain boundary separation energy and maximum tensile stress. The DFT calculations demonstrate that the increase in tensile stress can be attributed to an increase in the local charge density arising from Ti. MEAM simulations in larger bicrystalline systems have shown that increasing the Ti concentration decreases the density of stacking faults. This observation is enhanced in polycrystalline Cu, where the addition of Ti atoms, even at concentrations as low as 1.5 at.%, increases the yield strength and elastic modulus of the material compared to pure Cu. Under uniaxial tensile loading, the addition of small amounts of Ti hinders the formation of partial Shockley dislocations in the grain boundaries of Cu, leading to reduced local deformation. These results shed light on the role of Ti in determining the mechanical properties of polycrystalline Cu and will enable the engineering of grain boundaries and the inclusion of Ti to improve degradation resistance.