Structural and melting properties of Cu-Ni clusters: A simulation study

The structures, stability, magnetism and the melting behaviors of CumNin (m+n = 13) spherical clusters are studied by density functional theory for the future application. In CumNin clusters structures, the rule for the atomic distribution of icosahedral structure is that Cu atoms distribute on the surface of clusters and Ni atoms distribute in the center sites. Moreover, it is found that Cu12Ni with highly symmetry structure exhibits unique magnetic property with the magnetic moment of 1.81 μB·atom−1. For the melting behaviors, the results of mean square displacements, self-diffusion coefficient, radial distribution function, potential energy and heat capacity are used to monitor the phase transformation. Meanwhile, the size effects of the Cu-Ni spherical clusters on the melting temperature are validated by the Cu-Ni phase diagram and other theoretical models.