Description

In the proposed PhD Position, we will develop a numerical technique that integrates PTs obtained using atomistic simulations into a continuum mechanics framework that accounts for the material microstructure. In essence, we will use the full field mesoscopic tools available at CEMEF to compute the thermomechanical state variables (pressure, temperature, and deviatoric stress) that drive the PT.

Atomistic simulations are a valuable tool for predicting PTs and for different thermo-mechanical conditions. These simulations enable the calculation of the Gibbs free energy, which can then be used to drive mesoscopic simulations involving phase transformation. A weak coupling between PT and the mechanical balance will be implemented. In this way, we will be able to determine the driving force for PT, we will use the local state variables fields. Two key components are necessary: (i) nucleation criterion & (ii) PT grain boundary migration driving force. The developed numerical framework will then be used to obtain a homogenization model that can be used at larger scales and that allows to capture the impact of thermomechanical conditions (pressure, temperature, and deviatoric stress) on mechanical behavior of the material. The developments will be carried out using the in-house numerical library developed at CEMEF which is written in C++ and uses distributed memory parallelism (MPI).

Skills required

The candidate must hold a Master’s degree or an Engineering diploma (or equivalent) in computational mechanics, high performance computing, material science, or a closely related field. The candidate should demonstrate a strong interest in numerical modeling and programming within a high-performance modeling environment.

Bibliography

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Keywords

thermodynamic, multiscale numerical, thermomechanical