PhD Position in Computational Molecular Dynamics

Institut National de la Recherche Scientifique (INRS) is a research intensive university, focussed to contribute to the development of society through the discoveries and the training of a new generation contributing to the scientific, social and technological innovation. As a graduate level university, INRS maintains stringent admission criteria for research students. INRS ranks first in Quebec and second in Canada in terms of research intensity, which is measured as the research funding obtained per faculty member and per member of the student community.

Project title: Understanding the role of grain boundaries, interfaces, impurities, and disorder in polycrystalline materials used for application in electrochemical devices.

Project description: The selected candidate will join a dynamic team dedicated to imporivng efficiencies of materials used in electrochemical devices. Electrochemical devices such as fuel cells and batteries bring innovative energy conversion and storage opportunities, providing a mean to minimize CO₂ emissions and to meet global energy demand requirement. Among many fuel cell types, solid oxide fuel cells (SOFCs) have been the object of intensive R&D efforts due to their high performances for distributed power generation systems. However, to promote its wider adoption, the performance and durability of this technology need to be enhanced while maintaining a low cost. Performance of SOFCs relies upon the rapid transport of ions across or along the solid/gas and/or solid/solid interfaces and Grain Boundaries (GBs) present in their electrolytes. Over the past decade, very contrasting roles of GBs and interfaces in SOFC electrolytes have been reported. Some electrolytes showed an increase in ionic conductivity with an increase in grain sizes, whereas others showed an opposed behaviour. Further, interfaces and GBs also affect the degradation of SOFCs during operation as they can promote the atomic segregation and delamination of electrodes and electrolytes. Similarly, GBs play an important role in perovskite materials like Lithium Lanthanum Titanate (LLTO) investigated for Li-ion batteries applications. In this PhD program, the structure and composition of the interfaces and GBs and their effect on the solid electrolytes/electrodes will be understood thoroughly and systematically via molecular dynamics simulations. The candidate will investigate the fundamental role of interfaces and GBs present in commonly used ceramics such as doped-CeO₂, doped-ZrO₂, and LLTO for application in SOFCs and batteries. Some of major milestones of this project include:

• To develop the realistic (having microstructural features such as dislocations, point defects, lattice strains, vacancies, etc.) computational model of interfaces and GBs present in perovskites and ceramics.
• To provide statistical distribution of GBs (via automated defect detection) and their behavior under synthesis and operating conditions.
• To determine the possible ion transport mechanisms across and along the interfaces and GBs.
• To understand ion segregation at GBs and interfaces.
• To pave the way towards the design of solid oxide electrolyte materials with enhanced ion transport.

Research area: Computational materials design, sustainable energy applications, understanding materials with defects and disorder, fuel cells and battries, classical mechanics, molecular dynamics simulations, accelerated molecular dynamics

Starting date: Summer 2024

Research advisor: Prof. Kulbir Ghuman

Institution: Centre Énergie Matériaux Télécommunications de l’INRS, 1650 Boulevard Lionel-Boulet, Varennes, Quebec, J3X 1P7, Canada

Financial support: All students are entitled to receive financial support during their graduate studies. Moreover, students are also invited to apply for external scholarships from FRQNT, NSERC, etc.

Eligibility:

• Applicant should have a degree (M.Sc.) in Materials Science, Physics, Chemistry, or equivalent and must be fluent in English or French (orally as well as in written).
• Candidates with prior experience in molecular dynamics technique will be favorably considered.
• The ideal candidate should demonstrate the capability to work both independently and collaboratively within a team.
• Strong critical thinking and independent problem-solving skills will be invaluable assets for this role.

How to apply: Interested candidates should send the following to [email protected]

• a detailed CV,
• cover letter,
• academic records,
• statement of interest, and
• the contact details of two references
• Please mention if you are an international or a domestic (Canadian citizen/ permanent resident) candidate.