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DFT modelling of corrosion protection of Al allo ... (No replies)

2 weeks ago
dominiquecosta 2 weeks ago

DFT modelling of corrosion protection of Al alloys by “green” organic molecules

The extensive industrial use of Al alloys requires the development of corrosion protection strategies. Organic inhibitors represent a cost-effective, environmentally friendly alternative to the use of chromates.

            Density Functional Theory (DFT) based theoretical calculations are being developed in our team to help in molecular screening   for the choice of adequate inhibitors. In our previous works, we have proposed  models of passive surface oxide films on Al and Al alloys,1,2 and developed descriptors for cathodic and anodic corrosion, as well as resistance to corrosion.3,4 We now aim, within a M-ERANET European project,  to go one step forward towards the understanding of chemical events of corrosion protection by inhibitors.  To this end, Born Oppenheimer Molecular Dynamics will be conducted on models containing from 500 to 1000 atoms, including the explicit solvent (water), to describe how the entry of chlorides in the passive film, the migration of Al ions towards dissolution, are hindered by the candidate inhibitors. DFT softwares as VASP or CP2K will be used to perform the dynamics simulations. Accumulated data will be analysed through the VMD software.  Highly motivated candidates with a strong background in computational chemistry, including molecular dynamics and/or ab initio electronic structure methods are encouraged to apply. Eligible candidates should hold a PhD in Theoretical Chemistry, or related field for less than seven years and have good skills in English language.  The application should include a short motivation letter, a CV and at least 2 letters of recommendation to be sent directly to  [email protected] and philippe. [email protected].  

Location : CNRS Chimie-ParisTech,  11 rue P. et M. Curie, 75005 Paris (France)

Type of contract and job status: Temporary, full time, 35h per week

Duration: 6 months initial contract (with possible extension), starting in January or February 2018


(1) Costa, D.; Ribeiro, T.; Mercuri, F.; Pacchioni, G.; Marcus, P. Atomistic Modeling of Corrosion Resistance: A First Principles Study of O-2 Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film. Adv. Mater. Interfaces 2014, 1.

(2)        Cornette, P.; Costa, D.; Marcus, P. DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity. Metals 2017, 7 (9), 366.

(3)        Costa, D.; Ribeiro, T.; Cornette, P.; Marcus, P. DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion. J. Phys. Chem. C 2016, 120 (50), 28607–28616.

(4)        Kokalj, A.; Costa, D. Molecular Modeling of Corrosion Inhibitors. In Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry; F.  Di Quarto press

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Ab initio (from electronic structure) calculation of complex processes in materials