Modeling the amorphous structure of mechanically alloyed Ti50Ni25Cu25 using anomalous wide-angle x-ray scattering and reverse Monte Carlo simulation

AbstractAn amorphous Ti50Ni25Cu25 alloy was produced by 19h of mechanical alloying. Anomalous wide angle x-ray scattering data were collected at six energies and six total scattering factors were obtained. By considering the data collected at two energies close to the Ni and Cu K edges, two differential anomalous scattering factors about the Ni and Cu atoms were obtained, showing that the chemical environments around these atoms are different. Eight factors were used as input data to the reverse Monte Carlo method used to compute the partial structure factors STi3Ti(K), STi–Cu(K), STi–Ni(K), SCu3Cu(K), SCu–Ni(K) and SNi–Ni(K) and the partial pair distribution functions GTi3Ti(r), GTi–Cu(r), GTi–Ni(r), GCu3Cu(r), GCu–Ni(r) and GNi–Ni(r). From the RMC final atomic configuration and Gij(r) functions, the coordination numbers and interatomic atomic distances for the first neighbors were determined