Computational Materials Science

Computational materials research requires computational methods to solve interconnected problems with the materials. Specific mathematical models are available to examine issues on various length and time scales that help to explain the nature of material structures and how these structures efficiently regulate material properties. At the electronic point, Density Functional Theory (DFT) is a popular computational technique while atomic simulation methods Molecular Dynamics (MD) and Monte Carlo (MC) are considered preferred tools. Phase-field Process (PFM) is used routinely on micron and mesoscale (between micro and nano) regimes for materials problems.

•    Computational materials science and chemistry
•    Statistical/artificial intelligence methods, numerical techniques
•    Expert systems, genetic algorithms, neural networks
•    Process system design, engineering/materials/technological design
•    Mould flow analysis, modelling behavior of materials
•    Macroscopic/Mesoscopic Computational Materials Science
•    Nanomaterials synthesis, nano/micro manufacturing/technology
•    Electronic packaging technology, quality assessment, green manufacturing
•    Advanced manufacturing technology, machining, laser/electron beam treatment
•    Numerical simulation/techniques/algorithms
•    Computational physics/chemistry
•    3D printing, plastic deformation
•    Modelling of deformation behavior of materials
•    Materials/engineering databases

Market Analysis: The Computational Materials Science market is experiencing exceptionally rapid growth, fueled by its strong connection to Materials Informatics and the increasing adoption of AI/ML in material discovery. While 2038-specific CAGRs are still emerging, related segments show significant expansion. The Materials Informatics market alone projects high CAGRs: 19.2% (2025-2030, to $410.4M), 22.54% (2025-2034, to $1.89B), and 23.05% (2024-2033, to $1.57B). Furthermore, Generative AI in Material Science is expected to achieve a remarkable 26.4% CAGR (2025-2034, to $11.7B), highlighting the intense growth in this field. For More Details: https://www.materialsscienceconference.com/tracks/computational-materials-science

 Key Market Players :

Schrödinger, Inc. / QuesTek Innovations / XtalPi / Google DeepMind / Fraunhofer Institute for Mechanics of Materials (IWM) / Dassault Systèmes / Exabyte, Inc. / Citrine Informatics / Kebotix, Inc. / Materials Design, Inc.