Molecular dynamics study of the temperature dependence and surface orientation dependence of the calculated vacancy formation energies of Al, Ni, Cu, Pd, Ag, and Pt

• The bulk vacancy formation energy was calculated for Al, Ni, Cu, Pd, Ag, and Pt.
• Vacancy formation energies (Ev) were calculated using the Sutton–Chen potential.
• Vacancy formation energies (Ev  ) show surface orientation dependency, Ev(111)>Ev(100)>Ev(110).
• Vacancy formation energies (Ev) decrease with a temperature increase.

The bulk vacancy formation energies (Ev) were calculated for Al, Ni, Cu, Pd, Ag, and Pt single crystals with a molecular dynamics simulation that made use of the Sutton–Chen many-body potential. The vacancy formation energies for single crystals with the surface orientations of (1 1 1), (1 0 0) and (1 1 0) were calculated at temperatures ranging from 0 K to 1000 K or to below the melting temperatures of some of the elements. This study aims to investigate temperature and surface orientation dependence of the vacancy formation energy in bulk FCC crystals. Disordering occurred in (1 1 1) and (1 0 0) surface orientations at high temperatures, but well below the melting points of Al, Cu, Ag and Ni.