1 1. CMU MRSEC Outreach Activities 2. Experience with CMSN Interfaces Project Microstructural Evolution Based on Fundamental Interfacial Properties Supported by DOE/BES, Dale Koelling Microstructural Evolution Based on Fundamental Interfacial Properties Supported by DOE/BES, Dale Koelling A. D. (Tony) Rollett, Alain Karma, David Srolovitz, Mark Asta A. D. (Tony) Rollett, Alain Karma, David Srolovitz, Mark Asta Started in 1999, through 2006 Started in 1999, through 2006

27-750, Advanced Characterization and Microstructural Analysis: Texture and its Effect on Anisotropic Properties Tony (A.D.) Rollett, Carnegie Mellon Univ., Peter Kalu, FAMU/FSU, Spring 2006

3 Advanced Characterization and Microstructural Analysis Course Started by Brent Adams (now at BYU) and Hamid Garmestani (now at GaTech) in Focused on specific, high level topics in microstructural analysis; subsequently expanded to 4 credit-hours to address texture- anisotropy relationships in general, and grain boundary analysis in particular. Since 2000, has been taught by Tony Rollett, internet broadcast to FAMU, in collaboration with Garmestani and then Prof. Peter Kalu students each year, evenly divided between CMU and FAMU/FSU Lehigh and Drexel participated in 2001, Penn State & Pitt in 03, Drexel in 05; occasional industrial participation Significant component of the collaborative research and education program between the CMU MRSEC and the Materials program at FAMU/FSU

4 Digital microscopy facility Teaching with digital aids considerably facilitated by availability of teaching area dedicated to digital microscopy

5 Course Objective Many courses deal with microstructure-properties relationships, so what is special about this course?! Despite the crystalline nature of most useful and interesting materials, crystal alignment and the associated anisotropy is ignored. Yet, most properties are sensitive to anisotropy. Therefore microstructure should include crystallographic orientation (“texture”). The objective of this course is to provide you with the tools to understand and quantify various kinds of texture and to solve problems that involve texture and anisotropy.

6 Objective, Lecture List 1. Introduction 2. X-ray diffraction 3. Calculation of ODs from pole figure data, popLA 4. Texture components, Euler angles 5. Orientation distributions 6. Microscopy, SEM, electron diffraction 7. Texture in bulk materials 8. EBSD/OIM 9. Misorientation at boundaries 10. Continuous functions for ODs 11. Stereology 12. Graphical representation of ODs 13. Symmetry (crystal, sample) 14. Euler angles, variants 15. Volume fractions, Fiber textures 16. Grain boundaries 17. Rodrigues vectors, quaternions 18. CSL boundaries 19. GB properties parameter descriptions of GBs 21. Herring’s relations 22. Elastic, plastic anisotropy 23. Taylor/Bishop-Hill model 24. Yield Surfaces The objective of this course is to provide the tools to understand and quantify various kinds of texture, especially interface texture, and to solve problems that involve texture and anisotropy.

7 Excerpts from: The Iceman’s Axe: Texture applied to Archaeometallurgy Seminar at CMU, April 2005 by: G. Artioli Università degli Studi di Milano Dipartimento di Scienze della Terra [Department of Earth Sciences, Milan University for Study]

8 Ötzi ~ 3200 B.C.

9 Iceman/Ötzi

10 Iceman axe ( Ö tzi) blade body Note the lack of texture

11 Lovere LOV-330 By contrast with the Ö tzi Iceman ’ s Axe, this axe was worked.

12 Communications , we relied on existing videoconference facilities in other departments, using special phone lines: very awkward! , we used equipment provided by a CIRE grant via FAMU/FSU and the internet. Have had to rely on FAMU/FSU investment in multi-point servers for videoconferencing onwards, we have used (at CMU) an off-the-shelf Polycom unit; combined with the Digital Microscopy facility (and a standard distance learning classroom at FAMU/FSU), this has been adequate onwards, we will have an AccessGrid node, which we anticipate will give superior usability and multipoint capability.

13 Teaching Styles In the 1st year, I attempted to use lecture notes and to sketch out diagrams as needed (using the tablet) but this was very unpopular. From the 2nd year onwards, I made up complete slides with full technical content and posted all slides on a website. Interaction with students vital during lectures: they have to know that they can easily interrupt. Parallel transmission of slides with NetMeeting extremely helpful (gives full definition images). Blackboard has been useful for controlling access to information (lecture notes, homeworks, grades); too busy, however, to get involved in chat rooms to help, e.g., with homework. Student presentations work surprisingly well.

14 Posting of Course Notes etc. Posted course notes turn out to be useful to wide range of researchers who lack access to this specialized topic

Microstructural Evolution Based on Fundamental Interfacial Properties: a Computational Materials Science Network Project A. D. (Tony) Rollett, Alain Karma, David Srolovitz, Mark Asta & others Supported by DOE/BES, Dale Koelling (pgm. mgr.)

16 CMSN/ Interfaces/ People C. Battaile, S. Foiles, E. Holm, J. Hoyt (Sandia National Laboratories) C. Wolverton (Ford Research/ Northwestern U.) J. Morris, B. Radhakrishnan (Oak Ridge National Laboratory) A. D. Rollett, D. Kinderlehrer (Carnegie Mellon University) D. J. Srolovitz (Yeshiva University) V. Vitek (University of Pennsylvania) M. Asta (UC Davis) Y. Mishin (George Mason U.) P. Voorhees, D. Seidman (Northwestern University) A. Karma (Northeastern University) R. Napolitano, R. Trivedi (Ames Laboratory) James Warren, FiPy Group (NIST) H. Weiland (Alcoa) Y. Wang (Ohio State Univ.) Solidification/ grain growth

17 CMSN: Wide Ranging Scales Coarse Particles Ab-initio calculations Molecular Dynamics Mesoscopic Models Finite Element Models Increasing time, size Potentials Materials Properties Issues m m m 10 0 m -12 m Rolling Forging Pressing Grains Domains Fine particles Thin Films Dislocations Atoms Liquid Metal Processing Electrons Quantum Chemistry Semi-Classical GAMESS, Gaussian, NWChem, … AMBER, CHARMm, … MOPAC, AMPAC, … ANSYS, ABAQUS, … VASP, CPMD, Qbox, … NAMD, LAMMPS, … Monte Carlo, Phase Field, Cellular Automata Microstructural Evolution, Properties

18 The Good, the not-so-good … Excellent scientific interaction, development of better understanding of dendritic solidification, grain boundary properties over all 5 degrees of freedom, impact of anisotropic properties, solutes on interfaces Moderately good code development, sharing Integration of large array of codes is not well developed Students, post-docs often not trained in code development Projects not big enough to involve full-time individuals with computer science training/education

19 Recommendations [Education tools] More, faster! Higher definition video (HDTV?) would allow for more (remote) presence of the instructor. Smarter cameras to track instructor (Probably already available but expensive?). Better audio would help, although local sound systems often inadequate. Better arrangements for the instructor to see students at other end while lecturing. [Will be learning how to use Access Grid]. Many highly specialized topics are (or should be) employed in Materials Science: it appears that it’s helpful to make teaching materials available. Materials people should ask for CI resources: include suitably trained individuals in projects. Version control!!! CVS? Materials research programs should include courses to train students in CI-related topics. Visualization tools for microstructures are fairly primitive. Basic tools (e.g. open source DX, Paraview) are good, but many specialized modules needed.