BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Memento EPFL// BEGIN:VEVENT SUMMARY:Phase Transformation Pathways in Real Materials: Mechanisms\, Mode ls\, and Prediction DTSTART:20150914T131500 DTEND:20150914T141500 DTSTAMP:20260408T120147Z UID:b873949729a393a69c7b4f9e9249ee517044184542b19a4537bc9eed CATEGORIES:Conferences - Seminars DESCRIPTION:Prof. Duane Johnson\, Ames Laboratory\, Iowa State University USA\nPredicting phase transformation and properties in real\, complex mate rials remains a challenge\, whether the transition pathway from one ordere d solid phase to another (even by pressure)\, or an order-disorder transfo rmation. Using our generalized solid-solid nudged-elastic band method [1]\ , including magneto-structural transitions [2]\, which properly incorporat es mechanics (coupled degrees of freedom) within DFT\, we discuss predicti ng transition pathway relevant to complex transformations [3]\, exemplifie d here by transformations that control NiTi shape-memory effect [4]. We id entify a new structure that describes NiTi austenite [5]\, and reveal comp eting structures (including kinetically-limited R phases and martensite va riants) that dictate properties. Results agree with all known experimental diffraction and thermodynamic data. In addition\, we briefly discuss anal ytically incorporating multiple physics to predict mechanical behavior\, y ielding maps for identifying B2 compounds that exhibit anomalous ductility [6]\, or onset twinning stresses in A1 metals by linking twin-energy path ways to nucleation [7].\nFunded by the U.S. Department of Energy (DoE)\, O ffice of Science\, Basic Energy Sciences\, Division of Materials Science a nd Engineering. Work was performed at Ames Laboratory\, which is operated for the U.S. DoE by Iowa State University under Contract No. DE-AC02-07CH1 1358.\n[1] D. Sheppard\, et al.\, J. Chem. Phys. 136\, 074103-8 (2012).\n[ 2] Zarkevich and Johnson\, J. Chem. Phys. 142\, 024106 (2015).     \n [3] Zarkevich and Johnson\, J. Chem. Phys. 143\, 064707-7 (2015).\n[4] Zar kevich and Johnson\, Phys. Rev. Lett. 113\, 265701 (2014).\n[5] Zarkevich and Johnson\, Phys. Rev. B 90\, (R)060201 (2014).\n[6] Sun and Johnson\, P hys. Rev. B 87\, 104107 (2013).\n[7] Kibey et al.\, Acta Mater. 55\, 6843- 6851 (2007)\, and Phys. Rev. B. 79\, 214202 (2009).\nBio: Duane D. Johnson \nChief Research Officer\, Ames Laboratory/U.S. Department of Energy\nThe F. Wendell Miller Professor of Energy Science\, Iowa State University\n311 TASF\, Iowa State University\, Ames\, IA 50011-3020\nPhone: 515-294-9649    Fax: 515-294-4456   E-mail: ddj@ameslab.gov  /  duanej58@gmail.co m\nProfessional Preparations\n1980 (June) B.Sc.\, University of Cincinnati \, Physics\n1985 (January) Ph.D.\, University of Cincinnati\, Physics  (a dvisor: Frank J. Pinski)\n1983-1984  Thesis Research Fellowship\, Oak Rid ge National Laboratory\, with Malcolm Stocks\n1985-1986 Consultant\, Metal s and Ceramics Division\, Oak Ridge National Laboratory\n1985-1986 Post-Do ctoral Fellow\, University of Bristol\, U.K.\, Physics\, with Balázs Gyö rffy\n1987-1988 NRC Post-Doctoral Fellow\, Naval Research Laboratory\, wit h Warren Pickett\nProfessional Appointments\n2010-present Chief Research O fficer\, Ames Laboratory/US Department of Energy\, Ames\, IA.\n2010-presen t  F. Wendell Miller Professor of Energy Sciences\, The Iowa State Univer sity of Science and Technology\, Department of Materials Science & Enginee ring (MSE)\nCourtesy appointment in Chemical and Biological Engineering an d in Physics\n2010-present Adjunct Professor\, University of Illinois at U rbana-Champaign\n2000-2010 Director\, Materials Computation Center\, U. of Illinois\, Urbana-Champaign\n2009-2010  Ivan Racheff Professor of MatSE\ , University of Illinois at Urbana-Champaign\n2004-2010   Professor\, Un iversity of Illinois at Urbana-Champaign\,\nMaterials Science & Engineerin g\, Physics\, and Mechanical Engineering\n1997-2004  Associate Professor\ , University of Illinois at Urbana-Champaign\,\nMaterials Science & Engine ering\, Physics (2000-2004)\, Mech. Eng. (2001-2004)\n1988-1997  Senior M ember of Technical Staff\, Sandia National Laboratories\, Livermore\, CA\n Ames Laboratory’s Chief Research Officer (CRO): an overview\nThe CRO is responsible for strategic vision\, developing and managing the U.S. Depart ment of Energy (DOE) scientific programs (~$47M)\, responding to DOE scien ce and science-management needs\, working closely with supporting units (e .g.\, HR\, Procurement\, ESH&A) and overseeing the divisions/programs\, wi th ~100 researchers\, ~200 students\, ~20 support staff\, and 84 faculty a ssociates. The CRO serves as the technical point-of-contact for DOE\, nati onal labs\, universities\, and industry. The position is\, by its nature\, requires engagement as a “team sport”. Recent roles:\n• Improved DO E’s perception of the lab and its management. Great science\, Great lab! \n• Developed strategic research directions\, and enhanced technical cap abilities and our “brand”.\n• Built teams and assisted in proposal d esign\, including for inter-lab and industrial cooperation\, for successfu l new R&D funding\, e.g.\, DOE’s ARPA-E and EERE critical materials hub. \n• Increased funding ($38M to $47M) using organized teams with high-qua lity proposals.\n• Teamed with senior management and staff to plan and s uccessfully obtain DOE infrastructure (e.g.\, $10M sensitive instrument fa cility) and new key capabilities (e.g.\, $2M DNP-NMR).\n• Developed\, ob tained DOE approval\, and oversee the congressionally approved Laboratory- Directed R&D (LDRD) Program to fund strategic or rapidly emerging R&D oppo rtunities.\n• Help develop\, attract\, and retain excellent scientific a nd engineering researchers.\n• Developed documented promotion procedures with HR\, directed technical staff promotions.\n• Oversight and improve ment of program reviews to maintain/enhance funding.\n• Productive ISU L iaison\, e.g.\, conflict of interest issues\, Pratt & Whitney Center of Ex cellence development team\, chair of CNDE’s Director search\, and IPRT R eview Advisory Committee.\n• Engaged representative on National Laborato ry CRO Council for joint voice on technical and policy issues [to DOE\, co ngressional staffers\, or policy groups] on areas of national interests.\n • On executive committee to advise director\, develop lab policies\, res pond to key reporting and evaluations\, and address succession and diversi ty issues with senior management.\n• In last 20 years lead PI on ~$17M+ in grants (Ames ~$7M plus Illinois ~$10M).\nResearch: In my “spare time ” I serve as a principle investigator for several funded R&D programs in volving computational materials design/prediction integrated with synthesi s and characterization. We develop new materials theory and algorithms for materials design applications. At present\, I supervise a group of 3 rese arch scientists\, 2 post-doctoral researchers\, and 1 Ph.D. student (recen tly 2 Ph.D.’s graduated and 1 PD has moved as faculty at IIT Bombay). I also participate in various faculty endeavors for students\, Iowa State Un iversity\, College of Engineering or of Liberal Arts & Science\, and the D epartments of Materials Science and Engineering\, Chemical and Biological Engineering\, Physics\, and Chemistry.   Over 55 publications in past 5 years \nHonors and Recognition (partial)\n• F. Wendell Miller Professor of Energy Sciences\, Iowa State University (2010-present).\n• Professor Invité\, École Centrale Paris (2010-2013).\n• DoE Hydrogen Program 20 10 “Special Recognition Award” (8 June 2010) for the Metal-Hydride Cen ter of Excellence “In Recognition of Outstanding Contributions to the De partment of Energy.”\n• Ivan Racheff Professor of Materials Science & Engineering\, University of Illinois (2009-2010).\n• NSCA Fellow\, Unive rsity of Illinois (2009).\n• Bliss Faculty Scholar\, College of Engineer ing\, University of Illinois (2005-2010).\n• Research highlighted 2009 b y Nature Nanotechnology and AIP Editors (Viewpoint in Physics).\n• Chair Elect (2008-10)\, Division of Computational Physics (DCOMP)\, American Ph ysical Society.\n• DCOMP Member-at-Large (elected)\, American Physical S ociety (2005-08).\n• Silver “Humie” (Human Competitive) Award (2006) from Genetic and Evolutionary Computation Conference (GECCO) – "Multiob jective GAs for Multiscaling Excited-State Dynamics in Photochemistry."\n • Frontier research by AIP Editor’s (2005): "Genetic Programming for M ulti-timescale Modeling.”\n• Xerox Award for Faculty Research\, Colleg e of Engineering\, University of Illinois (2004).\n• Fellow of the Ameri can Physical Society (2003).  “For theoretical and computational contri butions to our understanding of physical properties of disordered alloys w hich have uncovered the microscopic underpinnings of the thermodynamics an d phase transformations of alloys.”\n• Sigmi Xi Lecturer\, Edison Chap ter\, Naval Research Laboratory (2003).\n• Award for Excellence\, Sandia National Laboratories (1993).  “For exceptional efforts in creating th e Alloy Theory Program and for outstanding scientific contributions to the Electron Theory of Alloys.”\nCurrent Research Activity\nRecognized area s: materials theory and computational materials science to predict\, chara cterize\, and discover/design engineering materials via novel methods and applications of electronic-structure (Density-Functional Theory – DFT)\, thermodynamics\, materials deformation and transformations\, as well as m ulti-scale effects (space and time) – examples include:\n(alloy/material s theory) reliability and rapid DFT-based methods to predict and design st ability and properties in complex\, defected\, disordered and/or short-ran ge ordered multicomponent alloys (e.g.\, magnets and steels)\, especially for direct comparison to\, and explanation of\, characterization experimen ts. Many of our developed methods are used worldwide.\n(materials transfor mations) predict solid-solid transformations for materials under extreme c onditions\, e.g.\, DOE National Ignition Facility targets (170\,000 K and 10 MPa)\, predict universal core-shell nanoparticle stability and catalyti c reactivity\, or H-storage reactions\; quantum critical points in materia ls.\n(energy applications) shear-induced transformations\; energy storage\ ; processing effects\; liquid-metal embrittlement for reactor materials\; hydrogen embrittlement in steels\; corrosion effects in alloys\; chemicall y mediated effects in materials\; design of cost-effective (non)rare-earth magnets for traction motors\; novel surface/defected-mediated reactions.\ n(materials discovery) developed “structural database” for DFT informa tics to predict alloy phase stability\, H-storage reactions\, surface scie nce\, deformation and transformation pathways.\nInvention Disclosures\nPat ent Number 8\,301\,390 (issued 30 October 2012) “Fast and Accurate Quant um Chemistry Simulations via Multiobjective Genetic Algorithms” (submitt ed 11/29/06\, TF06187-US Issued) LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201 STATUS:CONFIRMED END:VEVENT END:VCALENDAR