Surface relaxation and surface energy of face–centered cubic metals

Se Iyayi,Go Avwiri,He Aghemenlo

doi:10.4314/jasem.v10i1.17301

Abstract

Surface relaxation and surface energy are calculated for Rh, Ir, Pb, Ca, Sr, and Th, for three low-index surfaces, using the equivalent crystal theory (ECT) method. The surfaces are the (100), (110) and (111) faces. In this study, we only considered perpendicular relaxation where the relaxation was determined by the minimization of the total energy. The results obtained are analyzed with good agreement to experiment and first – principles calculations where available. Journal of Applied Sciences and Environmental Management Vol. 10(1) 2006: 37-42

Highlights

We extend our previous application of equivalent crystal theory (ECT) to surface energy calculation (Aghemenloh and Idiodi 1998), and in order to improve on our previous calculated results; we here include the effect of relaxation in the calculated surface energies
We present in this paper the first ECT calculation of surface energy and surface relaxation for the three low-index faces (100), (110) and (111) of these metal surfaces
The ECT method requires as experimental input, the three bulk elastic constants, the bulk cohesive energy, the bulk lattice constants and the vacancy formation energy

Summary

Introduction

We extend our previous application of ECT to surface energy calculation (Aghemenloh and Idiodi 1998), and in order to improve on our previous calculated results; we here include the effect of relaxation in the calculated surface energies. The method has been applied previously to calculate surface energies (Rodriguez et al 1993; Aghemeloh and Idiodi 1998), surface reconstructions and bulk distortions of metals and semiconductors (Smith et al 1991).

Results

Conclusion