LAMMPS for beginners - Sandia National Laboratories

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Defect analysis► How the defect analysis works:1. Shape matching algorithm was used.*2. Nearest neighbors defined as thoseatoms in the first RDF peak.3. Clusters <strong>for</strong>med by each Gd atom and itsnearest Gd neighbors are compared withclusters <strong>for</strong>med by those neighbors andtheir nearest Gd neighbors.4. If the cluster shapes match, the atom isconsidered “crystalline”; otherwise, it isconsidered “amorphous.”► Why only Gd atoms were used:1. RDF analysis produces clear picture ofcrystal structure.2. Clearly shows the cascade damage.* Auer and Frenkel, J. Chem. Phys. 2004Ten et al, J. Chem. Phys. 1996
Results of defect analysis500450400350no TTMγ p = 0.277 g/(mol fs)γ p = 1.39 g/(mol fs)γtau_p p = 2.77 = 200 g/(mol fs fs)Defective Gd3002502001501005000.01 0.1 1 10 100Time / ps
Page 2 and 3: A brief introduction to MD• MD: m
Page 4 and 5: MD in the Middle• Quantum mechani
Page 6 and 7: Classical MD in Parallel• MD is i
Page 8 and 9: A brief introduction to LAMMPSLAMMP
Page 10 and 11: How to get help with LAMMPS1. Excel
Page 12 and 13: Easily add your own LAMMPS feature
Page 14 and 15: Particle-mesh Methods for Coulombic
Page 16 and 17: Time Scale of Molecular Dynamics•
Page 18 and 19: Length Scale of Molecular Dynamics
Page 20 and 21: Melt Interface in NiAl• Mark Asta
Page 22 and 23: Shear Response of Cu Bicrystal• D
Page 24 and 25: 3d Membrane Self-Assembly• Mark S
Page 26 and 27: • Mike Brown (Sandia)Aspherical N
Page 28 and 29: LAMMPS’s Reactive Force Fields Ca
Page 30 and 31: [1000]MD Simulation of Shock-induce
Page 32 and 33: Rhodopsin photoisomerization simula
Page 34 and 35: Transition in retinal’s interacti
Page 36 and 37: Radiation damage simulations► Rad
Page 40 and 41: Future areas of LAMMPS development

LAMMPS for beginners - Sandia National Laboratories

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