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Functionally graded materials (FGM) eliminate the stress singularity in theinterface between two different materials and therefore have a wide range ofapplications in high temperature environments such as engines, nuclearreactors, spacecrafts etc. Therefore, it is essential to study the mechanicalproperties of different FGM materials. This paper aims at establishing a methodfor modelling FGMs in molecular dynamics (MD) to get a better insight of theirmechanical properties. In this study, the mechanical characteristics of Cu-NiFGM nanowires (NW) under uniaxial loading have been investigated using theproposed method through MD simulations. In order to describe the inter-atomicforces and hence predict the properties properly, EAM (Embedded atom model)potential has been used. The nanowire is composed of an alloying constituent inthe core and the other constituent graded functionally along the outward radialdirection. Simple Linear and Exponential functions have been considered as thefunctions which defines the grading pattern. The alloying percentage on thesurface has been varied from 0% to 50% for both Cu-cored and Ni-corednanowires. All the simulations have been carried out at 300 K. The L/D ratiosare 10.56 and 10.67 for Cu-cored and Ni-cored NWs, respectively. This studysuggests that Ultimate Tensile Stress and Young's modulus increase withincreasing surface Ni percentage in Cu-cored NWs. However, in Ni-cored NWsthese values decrease with the increase of surface Cu percentage. Also, for thesame surface percentage of Ni in Cu-cored NW, the values are higher in linearlygraded FGMs than that in exponentially graded FGMs. While in Ni-cored NWs,exponentially graded FGM shows higher values of UTS and E than those inlinearly graded FGM. Thus, grading functions and surface percentages can beused as parameters for modulating the mechanical properties of FGM nanowires.

Atomistic Modelling of Functionally Graded Cu-Ni Alloy and its Implication on the Mechanical Properties of Nanowires