Diamond in a Drop: Modeling Low-Pressure Growth in Liquid Metals

Why Diamond Matters
Diamond Isn’t Just for Jewelry — It’s the Future of Quantum Tech!
From quantum sensors to qubits, diamond’s unmatched properties — extreme hardness, biocompatibility radiation resistance, and record-breaking thermal conductivity — make it a
superstar material for next-gen technologies. But growing diamond sustainably, and at low
pressure, is a game-changer. This thesis explores how carbon atoms turn into diamonds in liquid metal systems, using atomistic simulations to uncover the atomic magic behind a process that could reshape the future of quantum materials.

Your Mission

• Study how carbon behaves in molten metal alloys (Ga–Fe–Ni–Si) at moderate temperatures and
  atmospheric pressure.
• Explore key factors (supersaturation, bonding, surface effects) that control the formation of diamond
  (sp³) vs. graphite (sp²).
• Provide theoretical insights to guide experimental efforts in low-pressure diamond synthesis with
  liquid metal catalysts.

Expected Outcomes

• A validated atomistic simulation workflow for modeling carbon transport and nucleation in molten
  metal systems.
• Practical recommendations (a "growth recipe") for enhancing low-pressure, seed-free diamond
  growth with liquid metal catalysts.
• Potential contribution to a peer-reviewed publication and poster presentation on key findings.
  Skills You’ll build
• DFT Calculations: Learn to perform density functional theory calculations to analyze material
  behaviors.
• Molecular Dynamics Simulations: Gain hands-on experience running simulations to study atomic
  and molecular dynamics.
• Experience with Supercomputers: Utilize high-performance computing (HPC) systems to run
  large-scale simulations
• Scientific Communication: Develop the ability to present and publish your research findings in a
  professional context.
• Collaborative Research: Work in a collaborative environment that fosters teamwork and idea-
  sharing.

Your Profile

• Bachelor’s degree in materials science, physics, or a related field
• (Optional) Background in Programming skill using such as Python and familiarity with Linux/Unix
  environments
• Effective communication skills in english and a genuine enthusiasm for contributing to cutting-edge
  research in the field of materials science.

Opportunities and Benefits

• Unique theory/simulation capabilities
• Modern laboratories with a wide range of experimental techniques
• Supportive environment with experts for various scientific sub-fields
• International and culturally diverse community
• Location in the heart of Berlin with excellent public transport connections, a subsidized travel ticket
• Possibility to participate in professional development programs

Nadire Nayir
nayir@pdi-berlin.de
+49 30 20377 243