(Mechanics in Materials Science)
Symposium Organizers:
Phanish Suryanarayana, Georgia Institute of Technology
phanish.suryanarayana@ce.gatech.edu
Amartya Banerjee, Lawrence Berkeley National Laboratory
asb@lbl.gov
Symposium Technical Description
Traditionally, first principles computations have been the exclusive forte of physicists and chemists. In recent years however, there have been a growing number of problems in engineering, particularly in the mechanics of materials that have made necessary this kind of detailed atomistic analysis. Accordingly, there has been an increasing trend in the mechanics community of adopting ab-initio approaches such as Density Functional Theory (DFT) to reliably predict a wide range of material properties and mechanical behavior in different materials systems.
This mini-symposium aims to bring together researchers who have been working on various aspects of ab-initio methods with the mechanics of materials and materials science applications in mind. Contributions in the following areas are particularly welcomed:
a) Novel approaches in the use of first principles methods for studying problems related to the mechanics of materials.
b) Development of first principles methods/algorithms for the study of large systems and/or complex materials systems.
c) Theoretical study of materials phenomena based on models motivated by ab-initio theories.
d) Study of mechanical and materials phenomena (such as plasticity and fracture) using conventional and/or novel first principles methods. This includes, but is not limited to the use of first principles statics and dynamics simulations (Born-Oppenheimer, Car-Parrinello Molecular dynamics) for studying such problems.
e) Development of multi-scale methods and algorithms that couple ab-initio methods with models operating on higher length and time scales.
Technical Program
Tuesday | T1 10:00am-11:40am
| E6-1: From Quantum Mechanics to Materials Engineering: First Principles Methods in the Mechanics of Materials and Structures | ||
| Room 1309 | Session Chair: Phanish Suryanarayana, Amartya Banerjee |
Track E: Mechanics in Materials Science |
| 10:00 am | Accurate quantum molecular dynamics with thousands of atoms (Invited)
John Pask |
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| 10:20 am | Dislocation cores and defect interactions from first principles: current state of the art and new challenges (Invited)
Dallas R. Trinkle
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| 10:40 am | Some recent developments in the large scale first principles simulations of complex materials
Amartya S. Banerjee, Lin Lin, Wei Hu, Chao Yang, John E. Pask |
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| 11:00 am | Tucker-tensor approach for large-scale Kohn-Sham density functional theory calculations
Phani Motamarri, Vikram Gavini |
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| 11:20 am | Lanczos-filter subspace iteration for self-consistent-field calculation
Xin Cindy Wang |
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Tuesday | T2 13:00pm-14:40pm
| E6-2: From Quantum Mechanics to Materials Engineering: First Principles Methods in the Mechanics of Materials and Structures | ||
| Room 1309 | Session Chair: Phanish Suryanarayana, Amartya Banerjee |
Track E: Mechanics in Materials Science |
| 13:00 pm | Toward exascale quantum and reactive molecular dynamics simulations (Invited)
Aiichiro Nakano |
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| 13:20 pm | Large scale hybrid density functional calculations with adaptively compressed exchange operator
Wei Hu |
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| 13:40 pm | Electron-phonon scattering and joule heating in copper at extreme cold temperatures
Tingyue Lan |
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| 14:00 pm | Quantum mechanics modeling of copper at extreme cold temperatures Cemal Basaran | |
| 14:20 pm | Strain functionals for characterizing atomistic geometries and potential functions
Edward M. Kober |
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Tuesday | T3 15:00pm-16:40pm
| E6-3: From Quantum Mechanics to Materials Engineering: First Principles Methods in the Mechanics of Materials and Structures | ||
| Room 1309 | Session Chair: Phanish Suryanarayana, Amartya Banerjee |
Track E: Mechanics in Materials Science |
| 15:00 pm | Large-scale density functional theory calculations
Phanish Suryanarayana |
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| 15:20 pm | Quantum-mechanical effects in dislocation behavior using large-scale electronic-structure calculations
Sambit Das, Vikram Gavini |
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| 15:40 pm | Effects of elastic anisotropy on the stacking fault width of dislocations in face centered cubic materials
Abigail Hunter |
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| 16:00 pm | A first principles based approach to generating yield surfaces in magnesium
Dingyi Sun, Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz |
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| 16:20 pm | Anderson localization of thermal phonons leads to thermal conductivity maximum
Jonathan Mendoza |
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