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Meeting Materials Science & Technology 2020
Symposium Ceramics and Glasses Simulations and Machine Learning
Presentation Title The Role of Pore Pattern on The Ductility Enhancement of Crystalline Silicon Nitride Nanoporous Membranes
Author(s) Ali K. Shargh, James L. McGrath, Niaz Abdolrahim
On-Site Speaker (Planned) Ali K. Shargh
Abstract Scope Silicon nitride nanoporous membranes are extremely permeable silicon based ceramics that were first developed at University of Rochester in 2014. Recent studies show that those nanostructures possess sudden failure with negligible ductility which limits their biomedical applications. Here, we use molecular dynamics simulations to investigate the role of pore pattern on failure behavior of crystalline nanostructures. With change of pore pattern, nanostructures show three different mechanical behaviors with distinct fracture surfaces upon loading. A key outcome is observation of pronounced enhancement in ductility upon arranging diagonal neighbor pores along the preferred slip direction. In this case, a network of embryonic shear bands is formed in the nanostructure which leads to ductility enhancement. The origin of this enhancement is found to be associated with a large area with compressive stress in front of the propagating crack that opposes the crack opening and distort it toward a zigzag path which delayed fracture.

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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