• Bo Wang

Articles written in Pramana – Journal of Physics

• Surface segregation of the metal impurity to the (100) surface of fcc metals

The surface segregation energies for a single metal impurity to the (100) surface of nine fcc metals (Cu, Ag, Au, Ni, Pd, Pt, Rh, Al and Ir) have been calculated using the MAEAM and molecular dynamics (MD) simulation. The results show that the effect of the surface is down to the fourth-layer and an oscillatory or monotonic damping $(|E_{1}| &gt; |E_{2}| &gt; |E_{3}| &gt; |E_{4}|)$ phenomenon in segregation energy has been obtained. The absolute value of the segregation energy $E_{1}$ for a single impurity in the ﬁrst atomic layer is much higher than that in the nether layers. Thus, whether the surface segregation will work or not is mainly determined by $E_{1}$ which is in good relation to the differences in surface energy between the impurity and host crystals $\Delta Q = Q_{\text{imp}} - Q_{\text{hos}}$. So we conclude that an impurity with lower surface energy will segregate to the surface of the host with higher surface energy.

• # Pramana – Journal of Physics

Volume 96, 2022
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019