Theoretical study of the structure and vibrational dynamics of Cu₃Au(511)

Abstract

We have studied the structure and vibrational dynamics of Cu3Au(511) using embedded atom method potentials. The relaxation pattern of this surface shows a buckling in all Au-rich chains of about 0.14 Å, which is similar to that found in Cu3Au(100). The relaxation pattern of this surface is qualitatively similar to that of Cu(511), but is more pronounced in Cu3Au(511) and extends deep into the bulk. Our calculations show that the local vibrational properties of this vicinal surface is sensitive to the local atomic environment. Surface Au atoms are responsible for a large softening of the force field at the surface, yielding a substantial shift toward low frequencies of the vibrational densities of states associated with Au surface atoms. As a consequence, the excess local free energy of the Au atoms are about 43 meV/atom at 663 K.

Thermodynamic properties of liquid InNa alloys

“…Experimentalists [1 -6] as well as theoreticians [7 -12] have been trying to interpret the alloying behaviour of liquid alloys. The search of light weight solutions in the automotive industry [13] and importance in mechanical and technological applications in catalysis coating, high temperature engineering [14] etc. have created renewed interest in liquid binary alloys.…”