Multiscale Modeling of Defects in Solids

This symposium aims to bring together researchers involved in the modeling of defects such as vacancies, dislocations, cracks, interfaces, surfaces and nano-clusters, from quantum-mechanical, atomistic and mesoscopic viewpoints.

Areas of interest include, but are not limited to, multi-physics aspects of material properties with emphasis on defects in materials including energetics, nucleation, kinetics, and their influence on material properties. Theoretical, computational and modeling advances as well as the application of existing methods to study various properties (including structural, electronic and optical) are in the scope of this symposium. The range of physical models spans quantum mechanics-based electronic-structure theories and atomistic/molecular dynamics using empirical potentials and continuum mesoscopic models, as well as simplified model systems. Computational techniques include concurrent multiscale methods, spatio-temporal coarse-graining, as well as methods to extract sub-grid models from fundamental theories.

Organizers


Schedule

Monday 1

Room Time Talk
Illinois Ballroom C 8:00 AM Multimillin-to-Billion Atom Molecular Dynamics Simulations of Shear Deformation, Fracture and Nanoindentation in Silica Glass
Rajiv Kalia, Aiichiro Nakano, Priya Vashishta
Illinois Ballroom C 8:40 AM The formation volume and formation energies of point defects in crystals
Krishna Garikipati, Brian Puchala, Michael L. Falk
Illinois Ballroom C 9:00 AM Peridynamics for multiscale modeling of defects in solids
Richard Lehoucq, Stewart Silling
Illinois Ballroom C 9:20 AM A Unified Interpretation of the Microscopic Stress Tensor
Ellad Tadmor, Nikhil Admal

Monday 2

Room Time Talk
Illinois Ballroom C 11:00 AM Hamiltonian-based Concurrent Molecular Dynamics and Finite Element Simulation
Robin Selinger, Badel Mbanga, Wilder Iglesias
Illinois Ballroom C 11:40 AM An Effective Interaction Potential Model for Single Crystals of the Shape Memory Alloy AuCd
Ryan Elliott, Venkata Guthikonda
Illinois Ballroom C 12:00 PM Chemomechanics of defect kinetics at far-from-equilibrium interfaces
Krystyn Van Vliet
Illinois Ballroom C 12:20 PM Multiscale model for electrical and optical effects of dislocations in III-V semiconductors
Harley Johnson, Jeong Ho You

Monday 3

Room Time Talk
Illinois Ballroom C 2:00 PM Revisiting Quantum Notion of Stress
Pradeep Sharma, Ravi Maranganti
Illinois Ballroom C 2:20 PM Electronic structure calculations at Macroscopic scales
Vikram Gavini
Illinois Ballroom C 2:40 PM Atomistic simulations of deformation mechanisms in nano-twinned metals
Yashashree Kulkarni, Robert J. Asaro
Illinois Ballroom C 3:00 PM Peridynamic Models for Heat Conduction and Thermoelastic Fracture
Florin Bobaru, Monchai Duangpanya

Monday 4

Room Time Talk
Illinois Ballroom C 4:00 PM A Framework for Continuum-Atomistic Simulations of Dislocations
Robert Gracie, Ted Belytschko
Illinois Ballroom C 4:20 PM On the Nonlocal Nature of Dislocation Nucleation During Nanoindentation
Ronald Miller, David Rodney
Illinois Ballroom C 4:40 PM Nucleation and Kinetics of Phase Boundaries in Peridynamics
Kaushik Dayal, Kaushik Bhattacharya
Illinois Ballroom C 5:00 PM Towards a Consistent Internal State Variable Theory of Inelasticity
Douglas Bammann

Tuesday 1

Room Time Talk
Illinois Ballroom C 8:00 AM Torsional Buckling of Carbon Nanotubes Using a Non-local Elastic Thin-Shell Model
Nimal Rajapakse, Farzad Khademolhosseini, Alireza Nojeh
Illinois Ballroom C 8:20 AM Post-buckling Behavior of Graphene Sheets
J. Patrick Wilber
Illinois Ballroom C 8:40 AM A Model for Magnetoelastic Plates in a Stationary Applied Field
David Steigmann, Matthew Barham, Daniel A. White, Robert E. Rudd, Michael Mcelfresh
Illinois Ballroom C 9:00 AM Investigation of the growth mechanism during plasma-assisted deposition of a-C:H
Cristian Ciobanu, Bhavin Jariwala, Sumit Agarwal
Illinois Ballroom C 9:20 AM Understanding Stress at the Atomic Scale
Alan M. Rosenwinkel, John L. Bassani

Tuesday 3

Room Time Talk
Technology Room 2:00 PM Simulation of the motion of defects in solids by objective molecular dynamics
Richard James, Kaushik Dayal
Technology Room 2:20 PM An Inverse Method for Establishing Traction-Separation Relations for Void Growth
Huck Beng Chew, Kyung-Suk Kim
Technology Room 2:40 PM Multiscale Simulation of Nanomaterial Formation During Crystallization
Xiupeng Wei, Jun Ni, Shaoping Xiao
Technology Room 3:00 PM Modeling and simulation of crack propagation through an atomistic field theory
Liming Xiong, Youping Chen
Technology Room 3:20 PM Evolution of Mechanical and Electronic Properties of Mechanically Deforming Nanotubes Containing Point Defects
Raguraman Kannan, Arif Masud