BCAM - Basque Center for Applied Mathematics is a world-class interdisciplinary research center on Applied Mathematics. The center started operations in September 2008 and is located in Bilbao, Basque Country (Spain). Embedded in a multicultural environment, BCAM provides the right atmosphere for research and promotes the creation of hard-working international and interdisciplinary teams.

The Modelling and Simulation in Materials Science (MSLMS) group of Prof. Elena Akhmatskaya develops, adapts, and applies novel algorithms to the development and characterization of advanced materials in manufacturing and energy storage. We are looking for a postdoctoral candidate to work on the atomistic modeling of hydrogen-induced embrittlement.

This work is framed within the Basque government-funded ICME project, in which six agents of the Basque Science, Technology, and Innovation Network (including BCAM) are involved. The purpose of ICME is the development of a multi-scale modeling methodology to establish the link between chemical composition and manufacturing processes with the resulting microstructure and mechanical properties of metal alloys. In BCAM, we will be focusing on the atomistic modeling of Hydrogen-induced embrittlement (HE) of steels, which can significantly reduce the ductility and load-bearing capacity and cause cracking and catastrophic brittle failures at stresses below the yield stress. It is well established that HE is connected to the fast diffusion of hydrogen atoms through the solid material's lattice, often by quantum mechanical tunneling (even at room temperature) followed by interaction with crystal defects. Unfortunately, the diffusion of hydrogen through crystal defects and its impact on the mechanical properties of the material are fundamentally less understood than hydrogen diffusion in perfect crystal lattices. The postdoctoral fellow will combine density functional theory with kinetic Monte Carlo and/or Molecular Dynamics to simulate hydrogen diffusion at defect-rich 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 defect concentration, temperature, and steel composition on HE at a microscopic scale.

Young and experienced researchers are both welcome to apply. Applicants must have their PhD completed before the contract starts. Essential skills are:

• Good interpersonal skills.

• A proven track record in quality research, as evidenced by research publications in top scientific journals and conferences.

• Demonstrated ability to work independently and as part of a collaborative research team.

• Ability to present and publish research outcomes in spoken (talks) and written (papers) form.

• Ability to effectively communicate and present research ideas to researchers and stakeholders with different backgrounds.

• Fluency in spoken and written English

Scientific profile:

• Strong background in atomistic simulation methods such as density functional theory, Molecular Dynamics, and kinetic Monte Carlo applied to solid-state materials.

• Experience with the atomistic modeling of hydrogen diffusion in alloys, embrittlement processes, and/or crack propagation.

• Programming skills in either Python, C++, or Fortran, as well as parallel computing.

• Familiarity with GROMACS/LAMMPS/VASP/Quantum ESPRESSO is highly desirable.

• Background in SPD or other mesoscopic particle simulation methods is desirable.

You must submit CV and letter of interest directly through the application form here: http://www.bcamath.org/en/research/job/ic2021-10-postdoctoral-fellowship-in-atomistic-simulation-of-hydrogen-embrittlement-in-steels

If you have any inquiries, do not hesitate to contact us: [email protected] (please cc Dr. Mauricio Rincón at [email protected] ).