UKAEA Journals

Showing 1 - 3 of 3 Journals Results
2007

Iron-chromium alloys are characterized by a complex phase diagram, by the small negative enthalpy of mixing at low Cr concentrations in the bcc -phase of Fe, and by the inversion of the short-range order parameter. We present Monte Carlo simulations of the binary Fe-Cr alloy based on the cluster expansion approximation for the enthalpy of the syste…

Published
2006

An analytic, bond-order potential BOP is proposed and parametrized for the gallium arsenide system. The potential addresses primary and secondary bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential …

Published
2005

An analytic interatomic bond-order potential BOP is derived that depends explicitly on the group number of the sp -valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic pote…

Published