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Computational Materials Design with Focus on Programming, Simulation, and High-Throughput Methods

Institute
Lehrstuhl für Werkstofftechnik der Additiven Fertigung (TUM-ED)
Type
Student Job /
Content
theoretical / constructive /  
Description

Motivation

Modern materials research is increasingly driven by computational methods, automation, and data-intensive workflows. This project applies programming and high-throughput simulation techniques to computational materials science using Ni-based alloys as a representative system. These alloys are widely used in demanding applications, where improving mechanical performance remains a key challenge.

The CALculation of PHAse Diagrams (CalPhaD) methodology provides a robust framework for modeling thermodynamic and kinetic processes. By combining CalPhaD with automated, high-throughput workflows, this project aims to efficiently explore large compositional spaces and extract insights from simulation data.

Objective

The goal is to develop and apply computational and data-driven methods for materials design, with a strong emphasis on programming, automation, and high-throughput simulations. The project will focus on building scalable workflows to predict phase stability, microstructure evolution, and their impact on mechanical performance.

A central aspect is the development of reproducible pipelines for large-scale simulations and data analysis, enabling efficient exploration of composition–property relationships.

Tasks

  • Development of scripts and automated workflows for high-throughput simulations
  • Implementation and execution of computational models (e.g., CalPhaD-based tools)
  • Handling and analysis of large simulation datasets
  • Data visualization
  • Documentation
Requirements

Your profile

  • Strong interest in programming; experience with Python or similar languages is highly desirable
  • Interest in data-driven methods and high-throughput approaches
  • Familiarity with computational materials science is a plus
  • Experience with CalPhaD-based software (e.g., Thermo-Calc, MatCalc) is an advantage but not required
  • Ability to work independently and in a structured manner
  • Good proficiency in English (written and spoken)
Tags
MAT Aslam, MAT Studi
Possible start
sofort
Contact
Ahmed Aslam
Room: B1.2.07
Phone: +49 (0) 89 289 - 55330
ahmed.aslamtum.de
Announcement