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
-
Kaushik Dayal
Carnegie Mellon University
kaushik@cmu.edu -
Vikram Gavini
University of Michigan
vikramg@umich.edu
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 |