From Atomistics to Reality: Spanning Scales in Simulations and Experiments Symposium A
Time | Location | Session Chair | Paper | Authors |
Mon 9:00 - 10:30 | CIT 165 | Ellad Tadmor (University of Minnesota), Harley Johnson (University of Illinois) | Simulation of Heteroepitaxial Growth using KMC: Lattice and Off-Lattice Approaches | Peter Smereka (Unversity of Michigan), Tim Schulze (University of Tennessee), Henry Boateng (University of Michigan) |
Nanoindentation Simulation of a Thin Ni Film Using Hyper-QC | Ellad Tadmor (University of Minnesota), Woo Kyun Kim (University of Minnesota) | |||
Connectivity-based parallel replica dynamics method for simulating chemically reactive systems using ReaxFF reactive force field method | Kaushik Joshi (Penn State University), Adri van Duin (Pennsylvania State University), Sumathy Raman (ExxonMobil) | |||
Atomistic Modeling of Focused Ion Beam Processing | Kallol Das (University of Illinois), Jonathan Freund (University of Illinois at Urba), Harley Johnson (University of Illinois) | |||
Mon 10:45 - 12:15 | CIT 165 | John Bassani (University of Pennsylvania), Shaofan Li (University of California) | Non-Associated Plastic Flow | John Bassani (University of Pennsylvania) |
Investigation of grain size effects and other stacking fault width dependencies using a DFT-informed 3D phase field dislocation dynamics (PFDD) model | Abigail Hunter (Los Alamos National Laboratory), Irene Beyerlein (Los Alamos National Laboratory), Timothy Germann (Los Alamos National Laboratory) | |||
Multiscale Crystal Defect Dynamics: A nonlocal strain gradient process zone approach | Shaofan Li (University of California) | |||
Mon 2:40 - 4:00 | CIT 165 | Marino Arroyo (UPC-BarcelonaTech), Pradeep Sharma (University of Houston) | Multiscale modeling of molecular systems with data-driven collective variables | Behrooz Hashemian (), Daniel Millan (), Marino Arroyo (UPC-BarcelonaTech) |
TRREAT: An algorithm to search a Potential Energy Surface along low curvature pathways. Applications to molecular conformations. | Carlos Campana (Carleton University), Ronald Miller (Carleton University) | |||
Finding Minimum Energy Paths of Droplets on Superhydrophobic Surfaces: A Phase Field Approach | Kellen Petersen (New York University) | |||
Mon 2:40 - 4:00 | CIT 227 | Ryo Kobayashi (Nagoya Institute of Technology), Yang Xiang (Hong Kong Univ of Sci and Tech) | Atomistic Study of Hydrogen Effects on Dislocation Mobility and Pile-ups in alpha-Fe | Jun Song (McGill University), W. A. Curtin (EPFL), Shyam Keralavarma (EPFL) |
Hydrogen Effects on Dislocation Motion in BCC Iron: Hybrid Quantum and Classical Simulation | Ryo Kobayashi (Nagoya Institute of Technology), Tomoyuki Tamura (Nagoya Institute of Technology), Shuji Ogata (Nagoya Institute of Technology) | |||
From atomistic to discrete dislocation dynamics modelling of bcc metals: deformation of tungsten | Daniel Weygand (KIT), Kinshuk Srivastava (KIT), Peter Gumbsch (KIT) | |||
Continuum models for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries | Yang Xiang (Hong Kong Univ of Sci and Tech) | |||
Mon 4:20 - 5:40 | CIT 165 | Amit Acharya (Carnegie Mellon University), Frederic Legoll (ENPC) | Time-averaging of ODE systems with highly oscillatory response | Amit Acharya (Carnegie Mellon University) |
Effective dynamics for slow (and not so slow) reaction coordinates | Frederic Legoll (ENPC) | |||
Multiple Length/Time Scale Modeling of Multi-physics | Jiaoyan Li (The George Washington University), James Lee (George Washington University) | |||
Autonomous Damage Recovery of Austenite Steels by Probabilistic Multiscale Mechanokinetic Modeling | Eduard Karpov (University of Illinois-Chicago), Mansoore Ariyan (University of Illinois-Chicago) | |||
Mon 4:20 - 5:40 | CIT 227 | Ryan Elliott (University of Minnesota), YASHASHREE KULKARNI (UNIVERSITY OF HOUSTON) | Kinetics of a Fast Moving Twin Boundary | K.T. Ramesh (Johns Hopkins University), Neha Dixit (Johns Hopkins University), Nitin Daphalapurkar (Johns Hopkins University) |
Multi-scale Dynamics of Twinning in Ferroic Materials | Doron Shilo (Technion - IIT), Eilon Faran (Technion - IIT) | |||
Elucidating the Kinetics of Twin Boundaries from Thermal Fluctuations | Dengke Chen (University of Houston), YASHASHREE KULKARNI (UNIVERSITY OF HOUSTON) | |||
A New Framework for the Interpretation of Modulated Martensites in Shape Memory Alloys | Ryan Elliott (University of Minnesota), Vincent Jusuf (University of Minnesota) | |||
Tue 9:00 - 10:30 | CIT 165 | Antonio DiCarlo (Universita Roma Tre), Ronald Miller (Carleton University) | Arrays of mutually interacting MD cells | Antonio DiCarlo (Universita Roma Tre), Manuela Minozzi (Universita Roma Tre), Matteo Paoluzzi ( IPCF-CNR) |
Coupling Molecular dynamics to a continuum in LibMultiScale: how to address thermal and dislocation issues | Guillaume Anciaux (EPFL), Srinivasa Ramisetti (EPFL), Till Junge (EPFL), Jean-Fran�ois Molinari (EPFL) | |||
Computational challenges of coarse-grained atomistics by the quasicontinuum method | Jeffrey Amelang (Caltech), Gabriela Venturini (Caltech), Dennis Kochmann (Califonia Institute of Techn.) | |||
A coarse-grained molecular dynamics model for unfolded proteins in nuclear pores | Ali Ghavami (University of Groningen), Erik Van der Giessen (University of Groningen), Patrick Onck (University of Groningen) | |||
Tue 10:45 - 12:15 | CIT 165 | Dan Mordehai (Technion), Dov Sherman (Technion) | Crack initiation and propagation in brittle crystals at the low energy regime | Dov Sherman (Technion) |
The Origin of Fracture Surface Instabilities in (111) silicon crystal | Liron Ben Bashat Bergman (Technion), Dov Sherman (Technion) | |||
Flaw-Governed Failure in Nanocrystalline Pt Nanostructures | X Gu (Caltech), Zhaoxuan Wu (Institute of High Performance Computing, Singapore), Yong-Wei Zhang (IHCP Singapore), David Srolovitz (University of Pennsylvania), Julia Greer (Caltech) | |||
Modeling the Size-Dependent Strength of Metallic Nanoparticles at the Nanoscale | Dan Mordehai (Technion), Seok-Woo Lee (CalTech), David Srolovitz (University of Pennsylvania), William Nix (Stanford University), Eugen Rabkin () | |||
Tue 2:40 - 4:00 | CIT 165 | Albert To (University of Pittsburgh), Gang Lu (CA State University Northridge) | Multiscale quasicontinuum modelling of fibrous materials | Lars Beex (Cardiff University), Ron Peerlings (Eindhoven University of Technology), Marc Geers (Eindhoven University of Technology) |
Multiresoultion Molecular Mechanics: Accuracy, Stability, and Convergence Analysis | Albert To (University of Pittsburgh), Qingcheng Yang (University of Pittsburgh), Emre Biyikli (University of Pittsburgh) | |||
Multiscale modeling of strain rate effects in molecular systems at finite temperature | Pan Xiao (Institute of Mechanics, CAS), Yilong Bai (LNM, Institute of Mechanics, CAS) | |||
Quantum Mechanics Based Multiscale Modeling of Materials | Gang Lu (CA State University Northridge) | |||
Tue 2:40 - 4:00 | CIT 227 | Arshad Tahir (ICAMS Ruhr Universit�t Bochum, Germany), Catalin Picu (Rensselaer Polytechnic Institu) | Strength of defective graphene � atomistic modeling and experiments | Catalin Picu (Rensselaer Polytechnic Institu), Ardavan Zandiatashbar (), Nikhil Koratkar (), Gwan Hyoung Lee (), James Hone () |
Multiscale modeling and experimental determination of the intergranular fracture strength of transition metals in the presence of carbon | Arshad Tahir (ICAMS Ruhr Universit�t Bochum, Germany), Rebecca Janisch (ICAMS Ruhr Universit�t Bochum), Alexander Hartmaier (ICAMS Ruhr Universit�t Bochum) | |||
An Ab-initio Investigation of Environmental Impurities at a Crack Tip in Aluminum | Richard Zamora (Cornell University), Derek Warner (Cornell University) | |||
A multiscale framework for coupling dislocation dynamics with vacancy diffusion theory | A. Amine Benzerga (Texas A&M University), Shyam Keralavarma (EPFL) | |||
Tue 4:20 - 5:40 | CIT 165 | Phanish Suryanarayana (Georgia Tech), Kaushik Bhattacharya (California Institute of Technology) | Linking electronic structure with continuum fields: Coarse-graining Density Functional Theory | Phanish Suryanarayana (Georgia Tech) |
Coarse-Grained DFT | Mauricio Ponga (Caltech), Michael Ortiz (Caltech), Kaushik Bhattacharya (California Institute of Technology) | |||
Spectral finite-element based methodology for large scale-electronic structure calculations using Kohn-Sham density functional theory | Phani Motamarri (University of Michigan Ann Arb), Vikram Gavini (University of MIchigan) | |||
A Novel Spectral Scheme for Abinitio Simulations of Objective Structures | Amartya Banerjee (University of Minnesota), Ryan Elliott (University of Minnesota), Richard James (University of Minnesota) | |||
Tue 4:20 - 5:40 | CIT 227 | Hossein Talebi (GRK, MFPA Bauhaus University), Robert Lipton (LSU) | Peridynamics, Scaling, and Dynamic Fracture in Brittle Materials | Robert Lipton (LSU) |
Deformation of Al nanowires in an oxygen environment | Fatih Sen (University of Windsor), Yue Qi (General Motors R&D), Adri van Duin (Pennsylvania State University), Ahmet Alpas (University of Windsor) | |||
Wed 9:00 - 10:30 | CIT 165 | Douglas Spearot (University of Arkansas), Edward Kober (Los Alamos National Laboratory) | Strain Functionals for Characterizing Atomistic Geometries | Edward Kober (Los Alamos National Laboratory) |
Transferability of Empirical Interatomic Potentials and the Knowledgebase of Interatomic Models | Daniel Karls (University of Minnesota), Ellad Tadmor (University of Minnesota), Ryan Elliott (University of Minnesota) | |||
Linking between Atomistic Simulation and Experiment via Virtual Diffraction Computation | Douglas Spearot (University of Arkansas), Shawn Coleman (University of Arkansas) | |||
Parameter identification for non-Fourier heat transfer in atomistic systems | Amit Singh (University of Minnesota), Ellad Tadmor (University of Minnesota) | |||
Wed 10:45 - 12:15 | CIT 165 | Timothy Rupert (UC Irvine), Changqing Chen (Tsinghua University) | Shear Localization in Nanocrystalline Metals: A Combined Atomistic and Experimental Study | Amirhossein Khalajhedayati (UC Irvine), Timothy Rupert (UC Irvine) |
Atomistic simulation of the inelastic yield and flow behavior of nanocrystalline Cu under multiaxial stress states | Shreevant Tiwari (Georgia Inst of Technology), David McDowell (Gerogia Tech) | |||
Atomistic Mechanisms of Fatigue in Nanotwinned Copper | Xiaoling Zhou (Tsinghua University), Xiaoyan Li (Tsinghua University), Changqing Chen (Tsinghua University) | |||
Wed 1:30 - 2:50 | CIT 165 | Albert To (University of Pittsburgh), Xiantao Li (Penn State University) | On the Validity of Hardy�s Atomistic-Continuum Thermomechanical Theory | Albert To (University of Pittsburgh), Yao Fu (University of Pittsburgh) |
Interatomic potential energy representation and the atomistic stress tensor | Nikhil Chandra Admal (University of Minnesota), Ellad Tadmor (University of Minnesota) | |||
Hierarchy of coarse-graining molecular dynamics models | Xiantao Li (Penn State University) | |||
Wed 1:30 - 2:50 | CIT 227 | Shailendra Joshi (National University of Singapore), Harold S. Park (Boston University) | Large Scale Molecular Dynamics Simulations of Slip and Twinning in c-axis Compression of Magnesium Single Crystals | Yizhe Tang (Johns Hopkins University), Jaafar El-Awady (Johns Hopkins University) |
Indentation Simulation of Single Crystal Magnesium using Crystal Plasticity and Molecular Dynamics | Shailendra Joshi (National University of Singapore), Balaji Selvarajou (NUS), Ramin Aghababaei (NUS) | |||
A Fractal Dimension Based Approach to Decipher Grain Boundary Chemomechanics at Quantum Scale | You Sung Han (), Vikas Tomar (Purdue) | |||
A SURFACE STACKING FAULT ENERGY APPROACH TO PREDICTING DEFECT NUCLEATION IN SURFACE-DOMINATED NANOSTRUCTURES | Harold S. Park (Boston University), Timon Rabczuk (), Jin-Wu Jiang (), Ken Gall (), Austin Leach () | |||
Wed 3:10 - 4:30 | CIT 165 | Ping Lin (University of dundee), Lei Zhang (Shanghai Jiao Tong Univeristy) | Theory-Based Benchmarking OF The Blended Force-based Quasicontinuum Method | Xingjie Li (Brown University), Mitchell Luskin (University of Minnesota), Christoph Ortner (University of Warwick), Alexander Shapeev (University of Minnesota) |
Construction and analysis of consistent energy based atomistic/continuum coupling method | Lei Zhang (Shanghai Jiao Tong Univeristy), Christoph Ortner (University of Warwick) | |||
Numerical Analysis of the Blended Quasicontinuum Method | Brian Van Koten (UCLA), Christoph Ortner (University of Warwick), Mitchell Luskin () | |||
Homogenization-based analysis of quasicontinuum method for complex lattices | Ping Lin (University of dundee) | |||
Wed 3:10 - 4:30 | CIT 227 | Patrick Onck (University of Groningen), Sumit Basu (Indian Institute of Technology) | Molecular simulations of sputter deposition and mechanical properties of metallic glass thin films | Yunche Wang (National Cheng Kung University), Chunyi Wu (National Cheng Kung University) |
Geometrically Necessary Dislocation Density and Nanoindentation Size Effects: An Atomistic Study | Chi-Hua Yu (National Taiwan University), Yi-Pin Chen (National Taiwan University), Chuin-Shan Chen (National Taiwan University) | |||
Understanding the Mechanics of Crazing through Molecular Dynamics Simulations | Sumit Basu (Indian Institute of Technology), Sudarkodi V (Indian Institute of Technology Kanpur) |