Demkowicz Group @ADA cluster, HPRC, TAMU Supercomputing Conference - - PowerPoint PPT Presentation

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Demkowicz Group @ADA cluster, HPRC, TAMU Michael Demkowicz 1 Dept of Materials Science and Engineering, Texas A&M University; 2 Dept of Materials Demkowicz Group @ADA cluster, HPRC, TAMU Supercomputing Conference Nov. 2018 1 Formation

SLIDE 1

Demkowicz Group @ADA cluster, HPRC, TAMU

Supercomputing Conference

Nov. 2018

Demkowicz Group @ADA cluster, HPRC, TAMU

Michael Demkowicz1 Dept of Materials Science and Engineering, Texas A&M University; 2 Dept of Materials 1

SLIDE 2

Formation energies of vacancies in Au/a-Si model

6 Au/a-Si models
~100,000 vacancies near

interface per model

LAMMPS Fortran 90 Matlab Bash 2

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 3

Internal structure of Ni grain boundary (GB)

10 15 Å3

Crack propagation direction Atomic Volume

LAMMPS

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 4

Schmid factor analysis for crack resistant Ni GBs

Matlab

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 5

Analyzing dislocation structures at Nb twist GBs

LAMMPS Matlab

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 6

Ni (core) – Pd (shell) particle

LAMMPS Matlab Materials Studio

Ni/Pd core/shell nanoparticle in Metal-organic Frameworks (MOFs)

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 7

Cyclic loading on Model Equiatomic Solid Solutions (ESSs)

Model: Two component, defect-free, face-centered cubic ESSs
“Resonance” patterns observed after 40-150 cycles of loading at specific

strain rates and temperatures

<100> <001> <100> <001> LAMMPS

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 8

Nano-indentation of single crystal copper (Cu)

Simulation setup Common neighbor analysis Dislocation extraction algorithm

LAMMPS

Demkowicz Group @ADA cluster, HPRC, TAMU

SLIDE 9

Nano-indentation of Cu - video

LAMMPS

Demkowicz Group @ADA cluster, HPRC, TAMU