Postdoctoral researcher (ALCOAT) - First principles studies of the protection of steel against corrosion using scrap aluminium

Research area or group: Theory and Simulation Group

Description of Group/Project: The Theory and Simulation Group has broad experience in developing electronic structure methods and their application to perform atomistic simulations of molecules and materials. These include (but are not restricted to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program based on Density Functional Theory, which can describe the atomic and electronic properties of systems with up to several thousands of atoms. TranSIESTA is an extension of SIESTA that enables the study of electronic transport phenomena in nanoscale devices.

The ALCOAT project proposes using scrap aluminum to protect steel from corroding. The project has a two-fold objective: to propose quaternary alloys with superior anti-corrosive performance while promoting circularity. In collaboration with several experimental and theoretical partners across Europe, the role of ICN2 is to provide atomistic insights into the alloy compositions (containing Fe, Zn, Bi, among others) that maximize the anti-corrosive performance, which perfectly suits SIESTA code capabilities as it can handle thousands of atoms efficiently with ab initio predictability.

The work will be carried out at the Theory and Simulation Group at ICN2.

Main Tasks and responsibilities:

 - To run ab initio simulations to predict alloy compositions that maximize anti-corrosive performance.

- To propose models for simulating different alloy phases and interfaces.

- To apply the hybrid QM/MM + NEGF method to consider solvent and voltage effects on the simulations.

- Preparation of scientific reports and journal articles.

- Contribution to other activities in the group.