Symposium E-6: From Quantum Mechanics to Materials Engineering: First Principles Methods in the Mechanics of Materials and Structures

(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

10:20 am Dislocation cores and defect interactions from first principles: current state of the art and new challenges (Invited)

Dallas R. Trinkle

 

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

11:00 am Tucker-tensor approach for large-scale Kohn-Sham density functional theory calculations

Phani Motamarri, Vikram Gavini

11:20 am Lanczos-filter subspace iteration for self-consistent-field calculation

Xin Cindy Wang

 

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

13:20 pm Large scale hybrid density functional calculations with adaptively compressed exchange operator

Wei Hu

13:40 pm Electron-phonon scattering and joule heating in copper at extreme cold temperatures

Tingyue Lan

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

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

15:20 pm Quantum-mechanical effects in dislocation behavior using large-scale electronic-structure calculations

Sambit Das, Vikram Gavini

15:40 pm Effects of elastic anisotropy on the stacking fault width of dislocations in face centered cubic materials

Abigail Hunter

16:00 pm A first principles based approach to generating yield surfaces in magnesium

Dingyi Sun, Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz

16:20 pm Anderson localization of thermal phonons leads to thermal conductivity maximum

Jonathan Mendoza