Postdoctoral Fellowship in Atomistic Simulation of Steels in Hydrogen – Rich Environments

Basque Center for Applied Mathematics | Bilbao


This work is framed within the Basque government funded Elkartek project M-KONTAK, in which several agents of the Basque Science, Technology and Innovation Network (including BCAM) are involved. The purpose of M-KONTAK is the development of a multi-scale modelling methodology to fundamentally understand the behavior of steels in hydrogen-rich environments. In BCAM, we will be focusing on the atomistic modelling of Hydrogen-induced embrittlement (HE), which can significantly reduce the ductility and load-bearing capacity and cause cracking and catastrophic brittle failures at stresses below the yield stress. The postdoctoral fellow will combine density functional theory with kinetic Monte Carlo and/or Molecular Dynamics to simulate hydrogen diffusion at steel grain boundaries, with the aim of extracting kinetic and thermodynamic parameters that can be employed by our partners in continuous phase field models to understand the influence of morphology, temperature, and composition on HE at a microscopic scale. Requirements: • M.Sc. or B.Sc. degree in Mathematics, Statistics, Computer Science and related disciplines. Skills and track record: • Good interpersonal skills. • Demonstrated ability to work independently and as part of a collaborative research team. • Ability to effectively communicate and present research ideas to researchers and stakeholders with different backgrounds. • Fluency in spoken and written English. The preferred candidate will have: • Solid programming skills in Julia. Candidates without specific knowledge of Julia but excellent skills in structurally similar languages such as Python, MATLAB, C++ or Ruby may be considered. • Background in optimization methods. Specific knowledge in metaheuristic techniques such as simulated annealing of harmonic search is highly desirable. • Experience with molecular dynamics codes (GROMACS, LAMMPS, etc.) is desirable.

Last updated: 27 August 2022

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Apply by 29 September 2022

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