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Graduate Center of the City University of New York
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Papers by Victor Venturi
Machine Learning: Science and Technology, 2020
The unique electronic and mechanical properties of two-dimensional (2D) materials make them promi... more The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candida...
Lithium metal batteries are seen as a critical piece towards electrifying aviation. During chargi... more Lithium metal batteries are seen as a critical piece towards electrifying aviation. During charging, plating of lithium metal, a critical failure mechanism, has been studied and mitigation strategies have been proposed. For electric aircraft, high discharge power requirements necessitate stripping of lithium metal in an uniform way and recent studies have identified the evolution of surface voids and pits as a potential failure mechanism. In this work, using density functional theory calculations and thermodynamic analysis, we investigate the discharge process on lithium metal surfaces. In particular, we calculate the tendency for vacancy congregation on lithium metal surfaces, which constitutes the first step in the formation of voids and pits. We find that among the low Miller index surfaces, the (111) surface is the least likely to exhibit pitting issues. Our analysis suggests the faceting control during electrodeposition could be a key pathway towards simultaneously enabling bot...
Solid state electrolytes are widely considered as the enabler of lithium metal anodes for safe, d... more Solid state electrolytes are widely considered as the enabler of lithium metal anodes for safe, durable and high energy density rechargeable lithium ion batteries. Despite the promise, failure mechanisms associated with solid state batteries are not well-established, largely due to limited understanding of the chemomechanical factors governing them. We focus on the recent developments in understanding the solid state aspects including the effects of mechanical stresses, constitutive relations, fracture, void formation and outline the gaps in literature. We also provide an overview of the manufacturing and processing of solid state batteries in relation to chemomechanics. The gaps identified provides concrete directions towards the rational design and development of failure resistant solid state batteries.
Journal of The Electrochemical Society
The Journal of Physical Chemistry C
Journal of The Electrochemical Society
Journal of The Electrochemical Society
Machine Learning: Science and Technology, 2020
The unique electronic and mechanical properties of two-dimensional (2D) materials make them promi... more The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candida...
Lithium metal batteries are seen as a critical piece towards electrifying aviation. During chargi... more Lithium metal batteries are seen as a critical piece towards electrifying aviation. During charging, plating of lithium metal, a critical failure mechanism, has been studied and mitigation strategies have been proposed. For electric aircraft, high discharge power requirements necessitate stripping of lithium metal in an uniform way and recent studies have identified the evolution of surface voids and pits as a potential failure mechanism. In this work, using density functional theory calculations and thermodynamic analysis, we investigate the discharge process on lithium metal surfaces. In particular, we calculate the tendency for vacancy congregation on lithium metal surfaces, which constitutes the first step in the formation of voids and pits. We find that among the low Miller index surfaces, the (111) surface is the least likely to exhibit pitting issues. Our analysis suggests the faceting control during electrodeposition could be a key pathway towards simultaneously enabling bot...
Solid state electrolytes are widely considered as the enabler of lithium metal anodes for safe, d... more Solid state electrolytes are widely considered as the enabler of lithium metal anodes for safe, durable and high energy density rechargeable lithium ion batteries. Despite the promise, failure mechanisms associated with solid state batteries are not well-established, largely due to limited understanding of the chemomechanical factors governing them. We focus on the recent developments in understanding the solid state aspects including the effects of mechanical stresses, constitutive relations, fracture, void formation and outline the gaps in literature. We also provide an overview of the manufacturing and processing of solid state batteries in relation to chemomechanics. The gaps identified provides concrete directions towards the rational design and development of failure resistant solid state batteries.
Journal of The Electrochemical Society
The Journal of Physical Chemistry C
Journal of The Electrochemical Society
Journal of The Electrochemical Society