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The mechanical properties of Cu-Ti alloys have been characterized extensivelythrough experimental studies. However, a detailed understanding of why thestrength of Cu increases after a small fraction of Ti atoms is added to thealloy is still missing. In this work, we address this question using densityfunctional theory (DFT) and molecular dynamics (MD) simulations with modifiedembedded atom method (MEAM) interatomic potentials. First, we performedcalculations of uniaxial tension deformations of small bicrystalline Cu cellsusing DFT static simulations. We then carried out uniaxial tension deformationson much larger bicrystalline and polycrystalline Cu cells using MEAM MDsimulations. In bicrystalline Cu, the inclusion of Ti increases the grainboundary separation energy and maximum tensile stress. The DFT calculationsdemonstrate that the increase in tensile stress can be attributed to anincrease in the local charge density arising from Ti. MEAM simulations inlarger bicrystalline systems have shown that increasing the Ti concentrationdecreases the density of stacking faults. This observation is enhanced inpolycrystalline Cu, where the addition of Ti atoms, even at concentrations aslow as 1.5 at.%, increases the yield strength and elastic modulus of thematerial compared to pure Cu. Under uniaxial tensile loading, the addition ofsmall amounts of Ti hinders the formation of partial Shockley dislocations inthe grain boundaries of Cu, leading to reduced local deformation. These resultsshed light on the role of Ti in determining the mechanical properties ofpolycrystalline Cu and will enable the engineering of grain boundaries and theinclusion of Ti to improve degradation resistance.

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