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Research Themes

MATSAIL researchers investigate, design, and control materials at multiple length and time scales using our diverse expertise in electronic structure theory, atomistic simulations, multiscale modeling, data science, AI and machine learning.

Current research at MATSAIL is focused on the following three themes.

Predictive Manufacturing of Materials

Reliable and scalable synthesis of newly identified structural and functional materials is the main bottleneck for realizing new technologies. We use a unique combination of simulation-based "computational synthesis" with deep reinforcement learning to predictively synthesize novel materials with extraordinary properties.

Relevant Publications

P. Rajak et al., "Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials", npj Computational Materials 7, 108: 1-9 (2021)

S. Hong et al., "Computational synthesis of MoS2 layers by reactive molecular dynamics simulations: initial sulfidation of MoO3 surfaces", Nano Letters 17, 4866-4872  (2017)


Ultrafast Far-from-Equilibrium Phenomena

Materials expose new functionality and hidden phases when driven out of their equilibrium states. We integrate electronic structure theory, machine-learning simulations and analysis with ultrafast pump-probe experiments to understand and control materials under photo-excitation, shock and impact loadings.

Relevant Publications

A. Krishnamoorthy et al., "Optical control of non-equilibrium phonon dynamics", Nano Letters 19, 4981-4989  (2019)

I. Tung et al., "Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering", Nature Photonics 13, 425-430  (2019)


Digital Twins for Material Surfaces

Processes at material surfaces and interfaces control their mechanical, chemical and electronic behavior. We develop high-fidelity learning-driven multi scale models in conjunction with surface characterization to construct digital twins for tribology, reactivity, and electrochemistry.

Relevant Publications

F. Herbert et al., "Dynamics of point defect formation, clustering and pit initiation on the pyrite surface", Electrochimica Acta 127, 416-426 (2014)

M. Misawa et al., "Reactivity of sulfur molecules on MoO3 (010) surface", Journal of Physical Chemistry Letters 8, 6206-6210  (2017)

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