Stress-Driven Phase Equilibria: A Multiscale Geodynamics Study

Institut PPRIME; Chasseneuil-du-Poitou; On-site; EUR 20,000 - 27,000; Full time

Job summary

Institut PPRIME in Poitiers, France, invites applications for a PhD position within the ANR MULTI-STEP project. The work focuses on multiscale, stress-driven thermodynamic equilibrium predictions, combining atomistic simulations with large-scale modeling and micromechanical experiments.

The PhD aims to develop deviatoric-stress dependent phase diagrams for titanium and silica, employing molecular dynamics, ab-initio MD, and Gibbs free energy calculations to overcome classical phase equilibrium

Qualifications

• Experience with atomistic simulations and thermodynamics is essential.
• Familiarity with MD methods and free energy calculations is preferred.
• Strong analytical and numerical skills to model multiscale thermodynamic problems.

Responsibilities

• Conduct atomistic simulations to develop deviatoric stress–dependent phase diagrams.
• Compute Gibbs free energies using thermodynamics integration and umbrella sampling.
• Collaborate across WP1–WP5 within the MULTI-STEP project and contribute to manuscript preparation.

Skills

Molecular dynamics

Atomistic simulations

Thermodynamics

Tools

Ab-Initio Molecular Dynamics

Thermodynamics Integration

Umbrella Sampling

Gibbs free energies

Job description

Institut PPRIME in Poitiers, France, invites applications for a PhD position within the ANR MULTI-STEP project. The work focuses on multiscale, stress-driven thermodynamic equilibrium predictions, combining atomistic simulations with large-scale modeling and micromechanical experiments.

The PhD aims to develop deviatoric-stress dependent phase diagrams for titanium and silica, employing molecular dynamics, ab-initio MD, and Gibbs free energy calculations to overcome classical phase equilibrium