Relevant Publications

(2022). Mg-water-interface. Structure and interactions at the Mg(0001)/water interface: An ab initio study.

Source Document

(2020). TightBinding-II. Beyond two-center tight binding: Models for Mg and Zr.

Source Document

(2020). TightBinding-I. Systematic development of ab initio tight-binding models for hexagonal metals.

Source Document

(2016). HairyProbes. Efficient simulations with electronic open boundaries, Phys. Rev. B 94, 075118.

Source Document

(2014). JCP III. Universal tight binding model for chemical reactions in solution and at surfaces. III. Stoichometric and reduced surfaces of titania and the adsorption of water.

Source Document




Magnesium alloys are lightweight and strong, but technological applications are limited by high rates of aqueeous corrosion (even damp …


Titanium alloys are relatively corrosion resistant, but in the aerospace sector suffer stress corrosion cracking following degreasing …


Please get in touch with the individual academics mentioned above. In particular, the Principal Investigators on this project are Tony Paxton and Andrew Horsfield.