Phase Transformation Pathways in Real Materials: Mechanisms, Models, and Prediction
Event details
| Date | 14.09.2015 |
| Hour | 13:15 › 14:15 |
| Speaker | Prof. Duane Johnson, Ames Laboratory, Iowa State University USA |
| Location | |
| Category | Conferences - Seminars |
Predicting phase transformation and properties in real, complex materials remains a challenge, whether the transition pathway from one ordered solid phase to another (even by pressure), or an order-disorder transformation. Using our generalized solid-solid nudged-elastic band method [1], including magneto-structural transitions [2], which properly incorporates mechanics (coupled degrees of freedom) within DFT, we discuss predicting transition pathway relevant to complex transformations [3], exemplified here by transformations that control NiTi shape-memory effect [4]. We identify a new structure that describes NiTi austenite [5], and reveal competing structures (including kinetically-limited R phases and martensite variants) that dictate properties. Results agree with all known experimental diffraction and thermodynamic data. In addition, we briefly discuss analytically incorporating multiple physics to predict mechanical behavior, yielding maps for identifying B2 compounds that exhibit anomalous ductility [6], or onset twinning stresses in A1 metals by linking twin-energy pathways to nucleation [7].
Funded by the U.S. Department of Energy (DoE), Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering. Work was performed at Ames Laboratory, which is operated for the U.S. DoE by Iowa State University under Contract No. DE-AC02-07CH11358.
[1] D. Sheppard, et al., J. Chem. Phys. 136, 074103-8 (2012).
[2] Zarkevich and Johnson, J. Chem. Phys. 142, 024106 (2015).
[3] Zarkevich and Johnson, J. Chem. Phys. 143, 064707-7 (2015).
[4] Zarkevich and Johnson, Phys. Rev. Lett. 113, 265701 (2014).
[5] Zarkevich and Johnson, Phys. Rev. B 90, (R)060201 (2014).
[6] Sun and Johnson, Phys. Rev. B 87, 104107 (2013).
[7] Kibey et al., Acta Mater. 55, 6843-6851 (2007), and Phys. Rev. B. 79, 214202 (2009).
Bio: Duane D. Johnson
Chief Research Officer, Ames Laboratory/U.S. Department of Energy
The F. Wendell Miller Professor of Energy Science, Iowa State University
311 TASF, Iowa State University, Ames, IA 50011-3020
Phone: 515-294-9649 Fax: 515-294-4456 E-mail: [email protected] / [email protected]
Professional Preparations
1980 (June) B.Sc., University of Cincinnati, Physics
1985 (January) Ph.D., University of Cincinnati, Physics (advisor: Frank J. Pinski)
1983-1984 Thesis Research Fellowship, Oak Ridge National Laboratory, with Malcolm Stocks
1985-1986 Consultant, Metals and Ceramics Division, Oak Ridge National Laboratory
1985-1986 Post-Doctoral Fellow, University of Bristol, U.K., Physics, with Balázs Györffy
1987-1988 NRC Post-Doctoral Fellow, Naval Research Laboratory, with Warren Pickett
Professional Appointments
2010-present Chief Research Officer, Ames Laboratory/US Department of Energy, Ames, IA.
2010-present F. Wendell Miller Professor of Energy Sciences, The Iowa State University of Science and Technology, Department of Materials Science & Engineering (MSE)
Courtesy appointment in Chemical and Biological Engineering and in Physics
2010-present Adjunct Professor, University of Illinois at Urbana-Champaign
2000-2010 Director, Materials Computation Center, U. of Illinois, Urbana-Champaign
2009-2010 Ivan Racheff Professor of MatSE, University of Illinois at Urbana-Champaign
2004-2010 Professor, University of Illinois at Urbana-Champaign,
Materials Science & Engineering, Physics, and Mechanical Engineering
1997-2004 Associate Professor, University of Illinois at Urbana-Champaign,
Materials Science & Engineering, Physics (2000-2004), Mech. Eng. (2001-2004)
1988-1997 Senior Member of Technical Staff, Sandia National Laboratories, Livermore, CA
Ames Laboratory’s Chief Research Officer (CRO): an overview
The CRO is responsible for strategic vision, developing and managing the U.S. Department of Energy (DOE) scientific programs (~$47M), responding to DOE science and science-management needs, working closely with supporting units (e.g., HR, Procurement, ESH&A) and overseeing the divisions/programs, with ~100 researchers, ~200 students, ~20 support staff, and 84 faculty associates. The CRO serves as the technical point-of-contact for DOE, national labs, universities, and industry. The position is, by its nature, requires engagement as a “team sport”. Recent roles:
• Improved DOE’s perception of the lab and its management. Great science, Great lab!
• Developed strategic research directions, and enhanced technical capabilities and our “brand”.
• Built teams and assisted in proposal design, including for inter-lab and industrial cooperation, for successful new R&D funding, e.g., DOE’s ARPA-E and EERE critical materials hub.
• Increased funding ($38M to $47M) using organized teams with high-quality proposals.
• Teamed with senior management and staff to plan and successfully obtain DOE infrastructure (e.g., $10M sensitive instrument facility) and new key capabilities (e.g., $2M DNP-NMR).
• Developed, obtained DOE approval, and oversee the congressionally approved Laboratory-Directed R&D (LDRD) Program to fund strategic or rapidly emerging R&D opportunities.
• Help develop, attract, and retain excellent scientific and engineering researchers.
• Developed documented promotion procedures with HR, directed technical staff promotions.
• Oversight and improvement of program reviews to maintain/enhance funding.
• Productive ISU Liaison, e.g., conflict of interest issues, Pratt & Whitney Center of Excellence development team, chair of CNDE’s Director search, and IPRT Review Advisory Committee.
• Engaged representative on National Laboratory CRO Council for joint voice on technical and policy issues [to DOE, congressional staffers, or policy groups] on areas of national interests.
• On executive committee to advise director, develop lab policies, respond to key reporting and evaluations, and address succession and diversity issues with senior management.
• In last 20 years lead PI on ~$17M+ in grants (Ames ~$7M plus Illinois ~$10M).
Research: In my “spare time” I serve as a principle investigator for several funded R&D programs involving computational materials design/prediction integrated with synthesis and characterization. We develop new materials theory and algorithms for materials design applications. At present, I supervise a group of 3 research scientists, 2 post-doctoral researchers, and 1 Ph.D. student (recently 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 University, College of Engineering or of Liberal Arts & Science, and the Departments of Materials Science and Engineering, Chemical and Biological Engineering, Physics, and Chemistry. Over 55 publications in past 5 years
Honors and Recognition (partial)
• F. Wendell Miller Professor of Energy Sciences, Iowa State University (2010-present).
• Professor Invité, École Centrale Paris (2010-2013).
• DoE Hydrogen Program 2010 “Special Recognition Award” (8 June 2010) for the Metal-Hydride Center of Excellence “In Recognition of Outstanding Contributions to the Department of Energy.”
• Ivan Racheff Professor of Materials Science & Engineering, University of Illinois (2009-2010).
• NSCA Fellow, University of Illinois (2009).
• Bliss Faculty Scholar, College of Engineering, University of Illinois (2005-2010).
• Research highlighted 2009 by Nature Nanotechnology and AIP Editors (Viewpoint in Physics).
• Chair Elect (2008-10), Division of Computational Physics (DCOMP), American Physical Society.
• DCOMP Member-at-Large (elected), American Physical Society (2005-08).
• Silver “Humie” (Human Competitive) Award (2006) from Genetic and Evolutionary Computation Conference (GECCO) – "Multiobjective GAs for Multiscaling Excited-State Dynamics in Photochemistry."
• Frontier research by AIP Editor’s (2005): "Genetic Programming for Multi-timescale Modeling.”
• Xerox Award for Faculty Research, College of Engineering, University of Illinois (2004).
• Fellow of the American Physical Society (2003). “For theoretical and computational contributions to our understanding of physical properties of disordered alloys which have uncovered the microscopic underpinnings of the thermodynamics and phase transformations of alloys.”
• Sigmi Xi Lecturer, Edison Chapter, Naval Research Laboratory (2003).
• Award for Excellence, Sandia National Laboratories (1993). “For exceptional efforts in creating the Alloy Theory Program and for outstanding scientific contributions to the Electron Theory of Alloys.”
Current Research Activity
Recognized areas: materials theory and computational materials science to predict, characterize, 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 multi-scale effects (space and time) – examples include:
(alloy/materials theory) reliability and rapid DFT-based methods to predict and design stability and properties in complex, defected, disordered and/or short-range ordered multicomponent alloys (e.g., magnets and steels), especially for direct comparison to, and explanation of, characterization experiments. Many of our developed methods are used worldwide.
(materials transformations) predict solid-solid transformations for materials under extreme conditions, e.g., DOE National Ignition Facility targets (170,000 K and 10 MPa), predict universal core-shell nanoparticle stability and catalytic reactivity, or H-storage reactions; quantum critical points in materials.
(energy applications) shear-induced transformations; energy storage; processing effects; liquid-metal embrittlement for reactor materials; hydrogen embrittlement in steels; corrosion effects in alloys; chemically mediated effects in materials; design of cost-effective (non)rare-earth magnets for traction motors; novel surface/defected-mediated reactions.
(materials discovery) developed “structural database” for DFT informatics to predict alloy phase stability, H-storage reactions, surface science, deformation and transformation pathways.
Invention Disclosures
Patent Number 8,301,390 (issued 30 October 2012) “Fast and Accurate Quantum Chemistry Simulations via Multiobjective Genetic Algorithms” (submitted 11/29/06, TF06187-US Issued)
Funded by the U.S. Department of Energy (DoE), Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering. Work was performed at Ames Laboratory, which is operated for the U.S. DoE by Iowa State University under Contract No. DE-AC02-07CH11358.
[1] D. Sheppard, et al., J. Chem. Phys. 136, 074103-8 (2012).
[2] Zarkevich and Johnson, J. Chem. Phys. 142, 024106 (2015).
[3] Zarkevich and Johnson, J. Chem. Phys. 143, 064707-7 (2015).
[4] Zarkevich and Johnson, Phys. Rev. Lett. 113, 265701 (2014).
[5] Zarkevich and Johnson, Phys. Rev. B 90, (R)060201 (2014).
[6] Sun and Johnson, Phys. Rev. B 87, 104107 (2013).
[7] Kibey et al., Acta Mater. 55, 6843-6851 (2007), and Phys. Rev. B. 79, 214202 (2009).
Bio: Duane D. Johnson
Chief Research Officer, Ames Laboratory/U.S. Department of Energy
The F. Wendell Miller Professor of Energy Science, Iowa State University
311 TASF, Iowa State University, Ames, IA 50011-3020
Phone: 515-294-9649 Fax: 515-294-4456 E-mail: [email protected] / [email protected]
Professional Preparations
1980 (June) B.Sc., University of Cincinnati, Physics
1985 (January) Ph.D., University of Cincinnati, Physics (advisor: Frank J. Pinski)
1983-1984 Thesis Research Fellowship, Oak Ridge National Laboratory, with Malcolm Stocks
1985-1986 Consultant, Metals and Ceramics Division, Oak Ridge National Laboratory
1985-1986 Post-Doctoral Fellow, University of Bristol, U.K., Physics, with Balázs Györffy
1987-1988 NRC Post-Doctoral Fellow, Naval Research Laboratory, with Warren Pickett
Professional Appointments
2010-present Chief Research Officer, Ames Laboratory/US Department of Energy, Ames, IA.
2010-present F. Wendell Miller Professor of Energy Sciences, The Iowa State University of Science and Technology, Department of Materials Science & Engineering (MSE)
Courtesy appointment in Chemical and Biological Engineering and in Physics
2010-present Adjunct Professor, University of Illinois at Urbana-Champaign
2000-2010 Director, Materials Computation Center, U. of Illinois, Urbana-Champaign
2009-2010 Ivan Racheff Professor of MatSE, University of Illinois at Urbana-Champaign
2004-2010 Professor, University of Illinois at Urbana-Champaign,
Materials Science & Engineering, Physics, and Mechanical Engineering
1997-2004 Associate Professor, University of Illinois at Urbana-Champaign,
Materials Science & Engineering, Physics (2000-2004), Mech. Eng. (2001-2004)
1988-1997 Senior Member of Technical Staff, Sandia National Laboratories, Livermore, CA
Ames Laboratory’s Chief Research Officer (CRO): an overview
The CRO is responsible for strategic vision, developing and managing the U.S. Department of Energy (DOE) scientific programs (~$47M), responding to DOE science and science-management needs, working closely with supporting units (e.g., HR, Procurement, ESH&A) and overseeing the divisions/programs, with ~100 researchers, ~200 students, ~20 support staff, and 84 faculty associates. The CRO serves as the technical point-of-contact for DOE, national labs, universities, and industry. The position is, by its nature, requires engagement as a “team sport”. Recent roles:
• Improved DOE’s perception of the lab and its management. Great science, Great lab!
• Developed strategic research directions, and enhanced technical capabilities and our “brand”.
• Built teams and assisted in proposal design, including for inter-lab and industrial cooperation, for successful new R&D funding, e.g., DOE’s ARPA-E and EERE critical materials hub.
• Increased funding ($38M to $47M) using organized teams with high-quality proposals.
• Teamed with senior management and staff to plan and successfully obtain DOE infrastructure (e.g., $10M sensitive instrument facility) and new key capabilities (e.g., $2M DNP-NMR).
• Developed, obtained DOE approval, and oversee the congressionally approved Laboratory-Directed R&D (LDRD) Program to fund strategic or rapidly emerging R&D opportunities.
• Help develop, attract, and retain excellent scientific and engineering researchers.
• Developed documented promotion procedures with HR, directed technical staff promotions.
• Oversight and improvement of program reviews to maintain/enhance funding.
• Productive ISU Liaison, e.g., conflict of interest issues, Pratt & Whitney Center of Excellence development team, chair of CNDE’s Director search, and IPRT Review Advisory Committee.
• Engaged representative on National Laboratory CRO Council for joint voice on technical and policy issues [to DOE, congressional staffers, or policy groups] on areas of national interests.
• On executive committee to advise director, develop lab policies, respond to key reporting and evaluations, and address succession and diversity issues with senior management.
• In last 20 years lead PI on ~$17M+ in grants (Ames ~$7M plus Illinois ~$10M).
Research: In my “spare time” I serve as a principle investigator for several funded R&D programs involving computational materials design/prediction integrated with synthesis and characterization. We develop new materials theory and algorithms for materials design applications. At present, I supervise a group of 3 research scientists, 2 post-doctoral researchers, and 1 Ph.D. student (recently 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 University, College of Engineering or of Liberal Arts & Science, and the Departments of Materials Science and Engineering, Chemical and Biological Engineering, Physics, and Chemistry. Over 55 publications in past 5 years
Honors and Recognition (partial)
• F. Wendell Miller Professor of Energy Sciences, Iowa State University (2010-present).
• Professor Invité, École Centrale Paris (2010-2013).
• DoE Hydrogen Program 2010 “Special Recognition Award” (8 June 2010) for the Metal-Hydride Center of Excellence “In Recognition of Outstanding Contributions to the Department of Energy.”
• Ivan Racheff Professor of Materials Science & Engineering, University of Illinois (2009-2010).
• NSCA Fellow, University of Illinois (2009).
• Bliss Faculty Scholar, College of Engineering, University of Illinois (2005-2010).
• Research highlighted 2009 by Nature Nanotechnology and AIP Editors (Viewpoint in Physics).
• Chair Elect (2008-10), Division of Computational Physics (DCOMP), American Physical Society.
• DCOMP Member-at-Large (elected), American Physical Society (2005-08).
• Silver “Humie” (Human Competitive) Award (2006) from Genetic and Evolutionary Computation Conference (GECCO) – "Multiobjective GAs for Multiscaling Excited-State Dynamics in Photochemistry."
• Frontier research by AIP Editor’s (2005): "Genetic Programming for Multi-timescale Modeling.”
• Xerox Award for Faculty Research, College of Engineering, University of Illinois (2004).
• Fellow of the American Physical Society (2003). “For theoretical and computational contributions to our understanding of physical properties of disordered alloys which have uncovered the microscopic underpinnings of the thermodynamics and phase transformations of alloys.”
• Sigmi Xi Lecturer, Edison Chapter, Naval Research Laboratory (2003).
• Award for Excellence, Sandia National Laboratories (1993). “For exceptional efforts in creating the Alloy Theory Program and for outstanding scientific contributions to the Electron Theory of Alloys.”
Current Research Activity
Recognized areas: materials theory and computational materials science to predict, characterize, 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 multi-scale effects (space and time) – examples include:
(alloy/materials theory) reliability and rapid DFT-based methods to predict and design stability and properties in complex, defected, disordered and/or short-range ordered multicomponent alloys (e.g., magnets and steels), especially for direct comparison to, and explanation of, characterization experiments. Many of our developed methods are used worldwide.
(materials transformations) predict solid-solid transformations for materials under extreme conditions, e.g., DOE National Ignition Facility targets (170,000 K and 10 MPa), predict universal core-shell nanoparticle stability and catalytic reactivity, or H-storage reactions; quantum critical points in materials.
(energy applications) shear-induced transformations; energy storage; processing effects; liquid-metal embrittlement for reactor materials; hydrogen embrittlement in steels; corrosion effects in alloys; chemically mediated effects in materials; design of cost-effective (non)rare-earth magnets for traction motors; novel surface/defected-mediated reactions.
(materials discovery) developed “structural database” for DFT informatics to predict alloy phase stability, H-storage reactions, surface science, deformation and transformation pathways.
Invention Disclosures
Patent Number 8,301,390 (issued 30 October 2012) “Fast and Accurate Quantum Chemistry Simulations via Multiobjective Genetic Algorithms” (submitted 11/29/06, TF06187-US Issued)
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- Michele Ceriotti
Contact
- Michele Ceriotti