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MSE Department Seminar

Accelerating materials modeling and discovery with artificial intelligence and machine learning

Materials form the backbone of every society. This is evidenced from the naming of human civilizations as Stone Age, Bronze Age, Iron Age, to name a few. Traditional materials discovery relies on trial and error approaches thereby leading to a design to deploy period of 20- 30 years. To address this challenge, in this talk, we will discuss the application of artificial intelligence (AI) and machine learning (ML) in accelerating materials modeling and discovery.

Creating quantum systems with semiconductors and molecules

Our technological preference for perfection can only lead us so far: as traditional transistor-based electronics rapidly approach the atomic scale, small amounts of disorder begin to have outsized negative effects. Surprisingly, one of the most promising pathways out of this conundrum may emerge from current efforts to embrace defects to construct quantum devices and machines that enable new information processing and sensing technologies based on the quantum nature of electrons and atomic nuclei.

Genetically encoded voltage sensors for optical monitoring of brain activity

Voltage imaging provides unparalleled spatial and temporal resolution of the brain’s electrical signaling at the cellular and circuit levels. A longstanding challenge has been to develop genetically encoded voltage sensors to track membrane voltage from multiple neurons in behaving animals. However, brightness and signal to noise ratio have limited the utility of existing voltage sensors, especially in vivo.

Dynamic Emulsions in Action: Setting up Tug-of-War battles with Bacteria

Dynamic materials comprising of soft solids and structured liquids that can adapt to surrounding environment are poised to be key components of future technologies. They offer the unique opportunity couple changes in their mechanical confirmation to physical properties and function via their micro and nano scale architecture. However, soft and fluid materials are seldom used for optical engineering.

Short range order and the evolution of deformation mechanisms in both high and low entropy alloys

This talk will describe our recent results utilizing energy filtered diffraction, 4D-STEM and in situ TEM nanomechanical testing that provide insight into multiscale deformation phenomena in α-titanium and the CrCoNi medium entropy alloy. Using energy-filtered TEM and HRSTEM techniques it is possible to directly image, and therefore quantitatively assess, SRO and its effect on mechanical properties. In order to understand the effect of SRO in terms of the evolution of plasticity at different stages, the technique of 4D-STEM was used during in situ deformation and fracture experiments.

Key roles of point defects in porous assemblies of 2-D transition metal oxide nanosheets

Vanadium, manganese, and titanium oxides in their layered forms, and the 2-D nanosheets derived from such layered oxides, are of interest for electrochemical, photochemical and sensor materials. The impacts of point defects and nanostructure on charge transport, charge storage and catalytic properties have not been studied in detail for the exfoliated 2-D nanosheets, and we report direct links between charged defects and the electrochemical charge storage behavior.

What makes solid-state batteries special? Principles, progress and challenges

Solid-state batteries pose new challenges to the battery design due to the unique solid-solid interfaces at battery cathode and anode. However, these interfaces, upon critical understanding and design, also form a special opportunity to unlock advanced battery performances. We design solid state batteries based on our unique mechanical constriction principle and the constrained ensemble computational platform, for a stable cycling toward performance relevant conditions.

Programming Intelligence through Geometry, Topology, and Anisotropy

Programmable shape-shifting materials can take different physical forms to achieve multifunctionality in a dynamic and controllable manner. We take geometry from nano- to macroscales by (re)programming anisotropy in liquid crystal elastomers (LCEs) and their nanocomposites in the forms of films, fibers, and droplets. Through inverse engineering, that is pre-programming inhomogeneous local deformations in LCEs, we show shape morphing into arbitrary 3D shapes. By incorporating 1D and 2D nanomaterials (e.g.

Learning of classical lattice Hamiltonians

We address the problem of learning of classical Markov Random Fields that are widely used in material science, statistical physics, and computer science to represent structured Gibbs distributions. We introduce a new computationally efficient Interaction Screening method for learning discrete and continuous Gibbs distributions for which maximum likelihood approaches are intractable. The algorithm recovers the structure and parameters of the Hamiltonians with multi-body interactions specified in an arbitrary basis.

Nanoelectronic Phenomena in Low-Dimensional Ferroelectrics

100 years since the discovery of ferroelectricity, this phenomenon still remains a center of intense research. The electrically switchable polarization, which is strongly coupled to the physical properties of ferroelectrics, determines the multifunctional nature of their responses to the external stimuli and underpins our ability to address a range of technological applications related to future computing.