L2.3: Bulk MOS

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Online simulations via nanoHUB: Exchange interaction in Oxygen In this tutorial: • Setup DFT simulation of oxygen • Explore how the total spin affects total energy • Quantify exchange energy Ale Strachan [email protected] School of Materials Engineering & Birck Nanotechnology Center Purdue University West Lafayette, Indiana USA © Alejandro Strachan – Online simulations: Getting Started 1 STEP 1: launch the SeqQuest tool From your My HUB page launch seqQuest • From All Tools find: nanoMaterials SeqQuest DFT • Launch tool by clicking on: © Alejandro Strachan – Online simulations: getting started 2 STEP 2: setup the atomistic simulation cell From the Input Geometry tab of the tool We will select the O2 molecule pre-build case and modify it Only 1 atom (1st line) Oxygen atom at position 0.0, 0.0, 0.0 (3rd line) Make sure there are no extra lines (even at the end) and do not use tabs Box for simulation (10 Angstroms on the side): 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 © Alejandro Strachan – Online simulations: electronic structure of the O atom 2 STEP 3: setup the spin state to be considered Spin 1 configuration • Set GGA-SP (for exchange & correlation) • Set spin polarization to 2 (this number is the difference between spin up and spin down) Spin 0 configuration • Set GGA • Spin polarization to 0 (same number of spin up as down) © Alejandro Strachan – Online simulations: getting started 2 STEP 4: set type of run and simulate! Calculation specification tab We have a single atom so the atomic force will always be zero. No need to compute force or relax the atomic structure Click simulate And wait for the results (a minute or so) © Alejandro Strachan – Online simulations: getting started 2 STEP 5: analyze total energy Select Data from the output pull-down menu Total energy of the system is listed below “Total Converged Energy” For the spin 1 case (the two unpaired electrons with same spin) the energy is - 31.669 Ryd © Alejandro Strachan – Online simulations: getting started 2 STEP 5: discussion • What is the energy difference between the spin 1 and spin 0 states? • How large is this compared to a bond energy or the electron binding energy in hydrogen? • Explain the physics behind the energy difference © Alejandro Strachan – Online simulations: getting started 2 .

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L2.3: Bulk MOS
Online simulations via nanoHUB: Molecular dynamics simulation of melting In this tutorial: • Setup an MD simulation for bulk Aluminum • Increase the system temperature with time • Explore melting Ale Strachan [email protected] School of Materials Engineering & Birck Nanotechnology Center Purdue University West Lafayette, Indiana USA © Alejandro Strachan – Online simulations: MD and melting 1 STEP 1: launch the nanoMATERIALS tool From your My HUB page launch nanoMATERIALS • From All Tools find: nano-Materials Simulation Toolkit • Launch tool by clicking on: © Alejandro Strachan – Online simulations: MD and melting 2 STEP 2: setup the atomistic simulation cell From the Input Model tab of the tool • Start with an Al unit cell • 4-atom cubic fcc cell: Cell vectors: a=a0(1,0,0) b=a0(0,1,0) c=a0(0,0,1) With a0=0.402 nm Fractional atomic positions (0,0,0) (0.0, 0.25, 0.25) (0.25, 0.0, 0.25) (0.25, 0.25, 0.0) • Replicate unit cell to create supercell Simulation cell will be infinitively • Replicate 5 times in each direction periodic with no free surfaces • Total number of atoms: 4x5x5x5 = 500 © Alejandro Strachan – Online simulations: MD and melting 3 STEP 3: setup the run parameters From the Driver Specification tab of the tool • NPT ensemble • Control temperature & pressure • Timestep to solve equations of motion: 0.002 ps (2 fs) • Number of MD steps 30,000 • Total simulation time: 30,000x0.002ps=60 ps • Temperature • Start simulation at room temp • Temperature increment • 30 K/ps • Temperature increase during run: 60ps x 30K/ps = 1800 • Final temperature: 1200 K + 300 K = 2100K © Alejandro Strachan – Online simulations: MD and melting 4 STEP 3 (cont.): setup the run parameters From the Driver Specification tab of the tool • Do not strain the simulation cell • Barostat will take care of thermal expansion and keep pressure at 1 atm.
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