PhD Positions (M/F): Atomic-Scale Simulations of Dislocation Densities at Interfaces in Metallic Alloys

Job Description

Thesis Subject

This offer covers two (2) PhD thesis topics in the field of "Atomic-Scale Simulations of Dislocation Densities at Interfaces in Alloys":
1) "Describing Microstructural Interfaces through Nanoscale Dislocation Density: From Grain Boundaries to Interphases", supervised by Julien GUÉNOLÉ (CNRS, LEM3) and Vincent TAUPIN (CNRS, SIMaP).
2) "Dynamics of Nanoscale Dislocation Density: From Dislocations to Polycrystalline Alloys", supervised by Julien GUÉNOLÉ (CNRS, LEM3) and Thiebaud RICHETON (CNRS, LEM3).

These two PhD theses will focus on advanced modeling of microstructural interfaces and dislocation dynamics in crystalline materials, combining atomic-scale simulations, machine learning, and cross-scale approaches. The successful candidate will investigate the limits of the Nye tensor in describing interfaces such as grain boundaries (GBs), interphases, and defects, including complex GBs (high-angle, R9), general GBs (twist, mixed), and GBs with defects (disconnections). The research will also involve developing representative volume elements (RVE) that capture interface behavior and generating datasets of interfaces and corresponding local dislocation densities for materials such as Ni, Al, Cu, Ti, and Mg. Additionally, the candidate will explore the role of curvature and disclination density in interface mechanics, as well as the impact of local chemical distribution on the Nye tensor in bulk, GBs, and interphases. These theses will further address the evolution of chemical distribution upon dislocation-interface interactions and extend the study to polycrystalline mechanics using large-scale molecular dynamics simulations.

The research will employ molecular statics and dynamics, classical and machine learning interatomic potentials, the in-house “G-method”, Field Dislocation Mechanics (FDM), and Monte-Carlo/MD simulations. The candidate will utilize tools such as LAMMPS, Atomsk, Atomman, and homemade FFT-FDM code.

Applicants should hold a Master's degree in Materials Science, Physics, Mechanical Engineering, or a related field, with a strong background in computational materials science, or atomistic simulations. Experience with simulation tools (e.g., LAMMPS, Atomsk) and programming (Python, C++) is highly desirable. Excellent communication skills and the ability to work in an interdisciplinary team are essential.

Your Work Environment

Thesis PhD positions are part of the ambitious ERC Consolidator Grant project AtomicPIE, led by Dr. Julien Guénolé, hosted by the CNRS at the LEM3 Laboratory (Metz, France) in collaboration with the SIMaP laboratory (Grenoble, France). The AtomicPIE project aims to bridge atomic-scale simulations, machine learning, and experimental validation to revolutionize the understanding of plasticity at interfaces in crystalline materials.

The candidate will work in a dynamic and interdisciplinary environment, collaborating with experts in materials science, micromechanical modeling, and experimental validation. The LEM3 Laboratory provides access to state-of-the-art computational and experimental facilities, fostering innovation and high-impact research. These positions offer a unique opportunity to contribute to cutting-edge scientific publications and the development of open-source tools, while engaging in interdisciplinary collaboration within a vibrant research community.

Compensation and benefits

Compensation

2300 € gross monthly

Annual leave and RTT

44 jours

Remote Working practice and compensation

Pratique et indemnisation du TT

Transport

Prise en charge à 75% du coût et forfait mobilité durable jusqu’à 300€

About the offer

About the CNRS

The CNRS is a major player in fundamental research on a global scale. The CNRS is the only French organization active in all scientific fields. Its unique position as a multi-specialist allows it to bring together different disciplines to address the most important challenges of the contemporary world, in connection with the actors of change.

CNRS

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