Applied Surface Science, Vol.212, 844-849, 2003
Modelling surface phenomena in Pd-Ni alloys
Monte Carlo (MC) simulations with the embedded atom method (EAM) are set up to investigate the segregation at PdxNi100-x(1 0 0), (1 1 0) and (1 1 1) surfaces (1 less than or equal to x less than or equal to 50) as a function of temperature. Simulations in the temperature range from 600 to 1000 K show segregation of Pd for all compositions, in agreement with the lower surface energy of Pd. At higher temperatures, the Pd segregation is less pronounced (exothermic segregation in disordered alloys). For Pd-richer alloys, the tendency for segregation is attenuated as the strain energy becomes less important. Furthermore, the depth profiles differ markedly for diluted or Pd-rich alloys. Special attention is paid to the different driving forces explaining this segregation behaviour. (C) 2003 Elsevier Science B.V. All rights reserved.
Keywords:Monte Carlo simulations;embedded atom method;surface segregation;surface thermodynamics;nickel;palladium