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Software Needs – an Instrument Scientist’s Perspective

Software Needs – an Instrument Scientist’s Perspective. Micro (nano) structure Development. 50. -4. -4. -4. LD. 40. -4. -2. -4. 30. 0. -4. -2. 20. 0. -2. 2. 0. 10. 2. 6. 8. 0. 6. 4. 4. -10. 2. 2. -20. 0. -30. -2. -4. -40. 0. -2. -4. -50.

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Software Needs – an Instrument Scientist’s Perspective

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  1. Software Needs – an Instrument Scientist’s Perspective

  2. Micro (nano) structure Development 50 -4 -4 -4 LD 40 -4 -2 -4 30 0 -4 -2 20 0 -2 2 0 10 2 6 8 0 6 4 4 -10 2 2 -20 0 -30 -2 -4 -40 0 -2 -4 -50 Ni-based Superalloy T=1048 K (0 MPa) Misfit = -0.5 % 50 -50 -40 -30 -20 -10 0 10 20 30 40 x, mm Scientific Problems Underlining Engineering Diffraction Stress Mapping Texture Analysis Deformation Behaviors Dislocation Structures

  3. Scientific Problems Underlining Engineering Diffraction Phase Transformation Kinetics Influence of Magnetism on Mechanical Behaviors

  4. Welding introduces Compositional Gradients Microstructure Gradients Stress Gradients Solidification grain growth (l ~ µm, t ~ s) partitioning of alloying elements (l < µm, t ~ ms) Solid-State transformation phase transformations and microstructure development(l ~ nm, t ~ ms) Solidification and thermal Stresses (l ~ mm, t ~ s) Heat Source Arc welding Weld Base Metal Welding Science Embodies Nearly All of the Issues Complex Issues in welding arise from the coupled interactions of temperature, time, atmosphere, stress, and phase stability Challenge has been to describe these interactions comprehensively Debroy & David, Rev. Mod. Phys., 67, 85-112 (1985)

  5. Who Are Users of Engineering Diffractometers? Dr. Peter K. Liaw Department of Materials Science and Engineering The University of Tennessee No, they are the ladies of SNS Creative Media Service Director of NSF International Materials Institute ANSWER – Advanced Neutron ScatteringnetWork for Education and Research Students Faculties Scientists Engineers who are new to neutron scattering

  6. Our Northern Connections

  7. Software Challenges – Maximize Information Output per Unit of Beam Time • Setting up • Data reduction • Visualization • Linking modeling results to experimental data

  8. Some of VULCAN Experiments Will Involve Real Industrial-sized Components Courtesy of R. Rogge, Chalk River, Canada Natural gas cylinder Gas turbine aircraft engine

  9. Setup a computer model of the specimen Coordination measurement machine Determine measurement location in computer model Mount specimen Determine fiducial points in laboratory frame Execute run Setting Up for Mapping Experiments – Pre-experiment Computer Modeling Is Key ISIS already made good strides along this direction

  10. 50 -4 -4 -4 40 -4 -2 -4 30 0 -4 -2 311 20 0 -2 2 0 331 222 10 2 220 6 8 0 6 4 4 420 -10 200 2 400 2 -20 0 111 -30 -2 -4 -40 0 -2 -4 -50 50 -50 -40 -30 -20 -10 0 10 20 30 40 x, mm Data Reduction – from Raw Data to End Products But there are several steps involved

  11. 311 331 222 220 420 200 400 111 Data Reduction – from Raw Data to Useable Quantities Lattice constants Phase fraction Peak intensity Peak position Peak widths Particle size Density of precipitates … FILTERS Goal – shorten production time t data reduction < t data collection

  12. 50 -4 -4 -4 40 -4 -2 -4 30 0 -4 -2 20 0 -2 2 0 10 2 6 8 0 6 4 4 -10 2 2 -20 0 -30 -2 -4 -40 0 -2 -4 -50 50 -50 -40 -30 -20 -10 0 10 20 30 40 x, mm Data Visualization • 1D, 2D, 3D rendering, various cuts • Pole figures and inverse pole figures • Real-space images (modeling may be required) • Real-time images (movies) Example of Ba2FeWo6

  13. Simulation - an Important Ingredient in a Comprehensive Data Analysis Package • Gaining scientific insights from your data • Experiment planning Need tools to convert simulation results to scattering data (scattering kernels) • Simulated microstructure to SANS data • Relating experimental data to practical measures • Converting strain to stress • Still no general solution if intergranular stress is considered

  14. Impact of Advanced Software for Neutron Scattering Data • Making intelligent decisions during experiment • Improved success rate • Scientific insights • Link-up with modeling results required • Breaking entry-barrier for new users • Growth of user community • More bang for the buck • Savings in neutron beam time

  15. 1.4 900 1.3 800 1.2 d (Å) 700 1.1 600 1.0 500 0.09 0.9 0.08 1.2 30 40 50 60 70 80 90 0.07 Time (min) 0.8 0.06 Q (Å-1) 0.05 0.4 0.04 0.0 0.03 -0.4 0.02 0.01 30 40 50 60 70 80 90 Time (min)

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