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Meeting Materials Science & Technology 2020
Symposium Ceramics and Glasses Simulations and Machine Learning
Presentation Title Data, Materials and Disorder
Author(s) Stefano Curtarolo
On-Site Speaker (Planned) Stefano Curtarolo
Abstract Scope Critical understanding of large amount of data exposes the unavoidability of disorder and leads to new descriptors for discovering entropic materials. The formalism, based on the energy distribution spectrum of randomized calculations, captures the accessibility of equally-sampled states near the ground state and quantifies configurational disorder capable of stabilizing high-entropy homogeneous phases. The combination of these descriptors and Machine Learning uncover scientific surprises. Research sponsored by DOD-ONR.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab-initio and Reactive MD Simulations of Polymer Pyrolysis and Formation of Silicon-based Ceramics
Application of Natural Language Processing to Zeolites and Cementitious Materials
Beyond the Average: Fluctuations in Glass-forming Systems
Data, Materials and Disorder
De Novo Discovery of Nanoporous Structures with Tailored Sorption Isotherm by Machine Learning
Defect Formation and Self-diffusion in Alumina: Computational Approaches
Introductory Comments: Ceramics and Glasses Simulations and Machine Learning
JAX, M.D.: End-to-End Differentiable, Hardware Accelerated, Molecular Dynamics in Pure Python
The Energy Landscape Governs Brittle-to-Ductile Transitions in Glasses
The Role of Pore Pattern on The Ductility Enhancement of Crystalline Silicon Nitride Nanoporous Membranes
Theoretical Calculation of Formation Energies and Site Preference of Substitutional Divalent Cations in Carbonated Apatite
Verification of Mn Local Structure in Manganese Lithium Borate-based Glass by Computer Simulations and X-ray Absorption Spectroscopy

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