Non-linear modelling of the effects of strain on transition metal surfaces

A sequence of polynomial expressions have been shown to describe the strained surface energy of low-index hexagonal and square transition metal surfaces. Distinguishable functions describe the hexagonal FCC (111) and HCP (0001) surfaces, but a single function describes the FCC (100) and BCC (100) surfaces. A far weaker dependence exists between the strained surface energy and the electronic state of the surface, and the competition between geometric and electronic states across is discussed. (C) 2016 Elsevier B. V. All rights reserved.