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Meeting 2025 TMS Annual Meeting & Exhibition
Symposium Structure-Property Relationships in Molecular Crystal Deformation
Sponsorship TMS Functional Materials Division
TMS Materials Processing and Manufacturing Division
TMS Structural Materials Division
TMS: Chemistry and Physics of Materials Committee
TMS: Mechanical Behavior of Materials Committee
TMS: Nanomechanical Materials Behavior Committee
Organizer(s) Daniel C. Bufford, Sandia National Laboratories
Sushmita Majumder, University of Minnesota-Twin Cities
Paul Ryan, Atomic Weapons Establishment
Judith Alice Brown, Sandia National Laboratories
Nathan A. Mara, University of Minnesota
Raimundo Ho, AbbVie Inc.
Scope Molecular crystals, solids consisting of individual molecules, rather than just atoms, sitting on ordered lattice sites, find use in applications ranging from pharmaceuticals, energetic materials, battery electrodes, to organic electronics, and may be encountered in exotic environments like the cryogenic conditions of moons, comets, or exoplanets. A vast richness in molecular structures gives rise to a wide range of intermolecular bonding possibilities, which in turn result in crystalline materials with fascinating properties. Bonding and molecule shape often vary with direction within a single crystal, leading to anisotropy in defect structures and behaviors. These factors pose unique challenges to understanding the mechanical properties of these materials, and consequently the understanding of deformation and fracture remains generally less developed than in other classes of materials. However, recent years have seen a substantial increase in both interest and investigations.

This symposium aims to capture these recent advances in a venue that brings together investigators from a range of communities: pharmaceuticals, energetic materials, organic electronics, solid mechanics, and any others interested in deformation of these materials. Talks are solicited that discuss the roles of microstructures and defects in the deformation process, from elasticity, to plastic deformation, and on to fracture. Talks are solicited across time scales from quasi-static to shock regimes, and from experimental, theoretical, and computational modeling disciplines. Specific topics of interest include, but are not necessarily limited to:

• Predictions of crystal structure and mechanical properties (e.g. elastic constants)
• Defect behavior and plasticity under mechanical loading
• Crack initiation and propagation
• Relationship of single crystal behaviors to bulk processing like milling and compaction
• Chemical reactions driven by mechanical deformation

Abstracts Due 07/15/2024
Proceedings Plan Planned:
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

A shocking look into the large single crystal energetics and their analogues
Advances in mesoscale modelling of highly filled composite explosives
Crystal structure prediction of energetic materials using Genarris and GAtor
Dislocation mediated plasticity in PETN: indentation and high-rate deformation
Elucidating Tabletability of Pharmaceutical Solids based on Plasticity Quantified by Nanoindentation
From Atoms to Constituent Models for Energetic Molecular Crystals
high-fidelity simulations of shock to detonation transition
Impact of Nanoindentation Tip Geometry on Orientation-Dependent Nanomechanical Behavior of PETN
In-situ Mechanical Characterization of Molecular Crystal Materials
Interconnections between High Explosive Mechanical Strength and Reactivity in the Buildup to Detonation
Mechanical Properties in Pharmaceutical Solid Oral Dosage Form Development: Bridging Molecular Interactions and Performance
Mechanical Properties of Pharmaceutical Materials
Mechanical response of single crystal acetaminophen over an extended strain rate
Molecular Crystals - A New Class in the Global Materials Space
Multi-Scale Model For Describing The Thermo-Mechanical Behavior Of Polycrystalline Energetic System Subjected To Dynamic Loadings
Multiscale Modeling of Material Strength for the Shock-to-Detonation Behavior in Heterogeneous PETN
Organic Molecular Crystals as Explosive Simulants in Polymer Composites
Physical Aspects of Plasticity and Constitutive Modeling of Molecular Crystal HMX
Plasticity and heat conversion of energetic materials under different dynamic loading conditions
Quantitative Analysis of Granular Explosives through Examination of the Compaction Manufacturing Process
The onset of plasticity in molecular crystals during contact loading
The ultimate strength of plastic bonded explosives under uniaxial stress compression at strain-rates beyond 1000 /s
Understanding milling behavior of pharmaceutical crystals through quasistatic and dynamic mechanical testing
Understanding the correlation between mechanical properties, crystal structure and tabletability of pharmaceutical cocrystals
Using Terahertz Spectroscopy to Probe the Reactive Coordinates and the Mechanical Response of Crystalline Solids


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