Thermal Materials Design Scientist _ CTO Office (Taipei)

<About the Role>
We are seeking a Thermal Materials Design Scientist – Composite Materials & Interface Engineering to pioneer the development of next-generation thermal storage materials through physics-based computational materials design.
This role focuses on integrating first-principles simulations, interface science, thermodynamics, and composite materials engineering to establish the computational foundation for thermal materials that are not only scientifically robust but also manufacturable and deployable in real-world energy recovery systems.
You will investigate how atomic-scale structures, chemical interactions, interfaces, and defects govern thermal conductivity, mechanical reliability, and long-term stability. By combining Density Functional Theory (DFT), atomistic modeling, and materials thermodynamics, you will design heterogeneous material systems—including Al–Si composites, metal–ceramic interfaces, conductive frameworks, and encapsulation materials—and translate fundamental physics into engineering knowledge.
The ideal candidate has strong expertise in computational materials science, first-principles simulations, interface engineering, and thermal materials research, with the ability to bridge atomistic simulations and engineering applications.

<Key Responsibilities>
Physics-Based Materials Design

• Design and optimize next-generation thermal storage materials using first-principles calculations and physics-based modeling.
• Investigate material compositions, crystal structures, defects, and heterogeneous interfaces that improve thermal conductivity, energy density, mechanical reliability, and thermal-cycle durability.
• Establish reusable physics-driven materials design methodologies instead of trial-and-error computational screening.

Interface & Composite Materials Engineering

• Construct atomistic models for heterogeneous interfaces including Al–Si, Al–SiC, Al–Al₂O₃, metal–graphite, PCM–conductive framework, and encapsulation materials.
• Evaluate interface stability, adhesion, chemical compatibility, segregation behavior, reaction mechanisms, diffusion, and degradation.
• Investigate thermal boundary behavior and identify key factors governing interface performance.

Materials Thermodynamics

• Evaluate formation energy, phase stability, reaction energy, defect formation energy, elastic properties, surface energy, interface energy, and chemical potentials.
• Analyze oxidation behavior, competing phases, and processing-induced reactions.
• Provide thermodynamic guidance for material selection and manufacturing process windows.

Computational Materials Platform Development

• Develop scalable DFT workflows, interface generation methodologies, automated data analysis pipelines, and HPC-ready computational infrastructure.
• Standardize computational workflows to establish reusable computational capabilities across future thermal materials systems.

Cross-Disciplinary Collaboration

• Translate atomistic simulation results into engineering recommendations for CFD engineers, manufacturing teams, product designers, and experimental researchers.
• Develop physically meaningful descriptors for AI-assisted materials discovery.
• Collaborate closely with experimental teams to validate computational predictions and continuously improve simulation methodologies.
• Support collaboration with academic partners and internal cross-functional engineering teams.