Competing Orders in Functional Materials and their Applications

3 Jun 2013, 08:00 → 5 Jun 2013, 18:00 Europe/Stockholm

122:026

Alexander Balatsky (Nordita), Anders Rosengren (KTH), Avadh Saxena (Los Alamos National Laboratory), John Hertz (Nordita, NBI), Stephen Powell (Nordita)

Venue

Nordita, Stockholm, Sweden

Scope

This workshop will focus on highlights of materials and engineering capabilities at Los Alamos, KTH and Nordita in the field of complex materials that are of great scientific interest for basic science and for nuclear energy applications. From the perspective of basic science we will discuss strong electronic correlations along with strong coupling to multiple degrees of freedom. Theoretical understanding of the role of inhomogeneity, coupling to spin and lattice degrees of freedom and competition between different phases in these materials is a crucial missing step in developing predictive materials modeling. Workshop will advance our understanding of the fundamental physical processes that determine nanoscale inhomogeneity and coupling between various degrees of freedom in correlated electronic materials. From the applications perspective workshop will pursue two related topics: i) discussion on current understanding of the interactions of defects at interfaces in materials subjected to extreme radiation doses and mechanical stress in order to synthesize new interface-dominated materials with tailored response under such extreme conditions. ii) issues of safety in applications of nuclear energy. Workshop will discuss desired understanding of sciences and technology requirements for sustainable and reliable nuclear power programs, to have a buy-in from the society. Discussion will be focused on considering nuclear power programs in societal and economical context.

Timetable

Invited Participants (to be confirmed)

LANL	KTH	Nordic
Alan Bishop Galina Balatsky Nuclear Materials and Human Factors Slides: PDF Robert Ecke, Center for Nonlinear Studies Matthias Graf, Dynamic Electronic Correlation Effects in Actinides Quanxi Jia, Thin Films and Interfaces Stuart Malloy, Structural materials Slides: PPT | PDF Charles Mielke, National High Magnetic Field Laboratory Slides: PDF Michael Miller, Nuclear Energy Program Slides: PDF David Morris, Center for Integrated Nanotechnology Filip Ronning, Correlated electron materials, experiments. John Sarrao, Materials-Radiation Interactions in Extremes Slides: PDF Avadh Saxena, Functional Materials Antoinette Taylor, Ultrafast Optics Jian-Xin Zhu, Emergent Phenomena at Interfaces	Peter Gudmundson Anatoli Belonoshko Slides: PPT | PDF B. Birgsson Slides: PPT | PDF R. Wyss A. Delin J. Akerman Stanislav Borysov B. Johansson David Haviland, Scanned Probes U. Karlsson V. Korenivski, Spintronics Francesco Mancarella Oscar Tjernberg, Time-Resolved ARPES Mats Wallin J. Wallenius Henryk Anglart Sevostian Bechta Slides: PDF Lars van Dasssen, SSM* T. Jonter, SU* J. Lodding, Dept of Nonproliferation, Regeringskansliet * Slides: PPT | PDF	Ole Eriksson (Uppsala) Mattias Klintenberg (Uppsala) P. Hofman (Aarhus) C. Marcus (NBI) Anica Black-Shaffer (Uppsala)

Application

If you want to apply for participation in the workshop, please fill in the application form. You will be informed by the organizers shortly after the application deadline whether your application has been approved. Due to space restrictions, the total number of participants is strictly limited. (Invited speakers are of course automatically approved, but need to register anyway.)

Application deadline: 1 May 2013

There is no registration fee.

Accommodation

Nordita provides a limited number of rooms in the Stockholm apartment hotel BizApartments free of charge for accepted workshop participants.

Sponsored by:

Monday, 3 June

1 Registration

2 Message from the KTH Director

Speaker: Peter Gudmundson

3 KTH Partnerships

Speaker: Björn Birgisson (KTH)

10:20 Coffee Break

4 Opportunities for Mesoscale Science: A MaRIE Perspective

Mesoscale science embraces the regime where atomic granularity and quantization of energy yield to continuous matter and energy, collective behavior reaches its full potential, defects, fluctuations and statistical variation emerge, interacting degrees of freedom create new phenomena, and homogeneous behavior gives way to heterogeneous structure and dynamics.1 Mesoscale science builds on the foundation of nanoscale knowledge and tools that the community has developed over the last decade and continues to develop. Mesoscale phenomena offer a new scientific opportunity: designing architectures and interactions among nanoscale units to create new macroscopic behavior and functionality. MaRIE, for Matter-Radiation Interactions in Extremes, is Los Alamos National Laboratory’s facility concept for addressing decadal challenges in materials, especially in extreme environments, through a focus on predicting and controlling materials microstructure at the mesoscale. MaRIE will be an international user facility and will enable unprecedented in-situ, transient measurements of “real” mesoscale materials in relevant extremes, especially dynamic loading and irradiation extremes. Concurrent advances in multi-scale modeling and computational resources hold great promise for rapid progress toward these goals. In this presentation we will discuss both the science questions that motivate the mesoscale opportunity and how a particular facility, MaRIE, can address a subset of these challenges. Importantly, theoretical and computational advances that enable effective data utilization are of comparable significance and challenge as the acquisition of said data. Our recent experience in attempting to pursue this vision of prediction and control at the mesoscale will form a central element of the presentation.

Speaker: John Sarrao (Los Alamos)

5 KTH Materials Platform

Speaker: Ulf Karlsson (KTH)

11:50 Lunch

6 Experimental Capabilities of Highe Magnetic Fields at NHMFL Los Alamos

Magnetic fields have become an indispensable tool for science to better understand and manipulate ground states of electronic materials. As magnetic field intensities are increased the quantum nature of these materials become exponentially more likely to be observed and this is but one of the drivers to go further in high magnetic field generation. At the Los Alamos branch of the National High Magnetic Field Laboratory we have significant efforts in extremely high magnetic field generation and experimentation. In direct opposition with our efforts are the tremendous electro-mechanical forces exerted on our magnets. Challenges in magnetic field generation and research will be presented. Various method of pulsed high magnetic field generation and experimentation capabilities will be reviewed, including our recent "World Record" for the highest non-destructive magnetic field.

Speaker: Charles Mielke (LANL)

7 Materials Modeling at KTH

Speaker: Prof. Levente Vitos (KTH)

8 Materials Modeling

Speaker: Avadh Saxena (LANL)

9 Frontiers in AFM Imaging

Speaker: David Haviland (KTH)

10 Nanoscale SC

Speaker: Mikael Fogelström (Chalmers)

11 Round Table Discussion

18:30 Dinner at Gondolen

Tuesday, 4 June

12 Nuclear Reactor Safety

Speaker: Sevostian Bechta (KTH)

13 Next Generation Nuclear Materials Management

Nuclear energy continues to play a significant role in response to the increasing global demand for electricity, without adding to the accumulation of greenhouse gases. It is however, not without risks that must be properly managed. A key factor in the assurance of peaceful use in the deployment of nuclear power is robust nuclear materials management. The U.S. Department of Energy – Office of Nuclear Energy and the National Nuclear Security Agency are actively engaged in a broad-based program of research to detect, control, account for, and secure nuclear materials and to provide analysis and assessment tools. A review of these programs will be given, with particular emphasis on areas where advanced materials can play a role as well as the development of analyses and tools to support proliferation and terrorism risk assessment and used fuel management.

Speaker: Michael Miller (LANL)

10:40 Coffee break

14 Material Development and Testing for High Dose Reactor Applications

The Fuel Cycle Research and Development program is investigating methods of dealing with transuranics in various fuel cycle options and is supporting the development of next generation Light Water Reactor (LWR) fuels. To achieve this goal, new fuels and cladding materials must be developed and tested to high burnup levels (e.g. >20%) and under accident conditions. To achieve such high burnup levels the fast reactor core materials (cladding and duct) must be able to withstand very high doses (greater than 200 dpa) while in contact with the coolant and the fuel. Thus, these materials must withstand radiation effects that promote low temperature embrittlement, radiation induced segregation, high temperature helium embrittlement, swelling, irradiation creep, corrosion with the coolant, and chemical interaction with the fuel (FCCI).

To develop and qualify materials to a total fluence greater than 200 dpa requires development of advanced alloys and irradiations in fast reactors to test these alloys. Test specimens of ferritic/martensitic alloys (T91/HT-9) previously irradiated in the FFTF reactor up to 210 dpa at a temperature range of 350-700°C are presently being tested. This includes analysis of a duct made of HT-9 after irradiation to a total dose of 155 dpa at temperatures from 370 to 510°C. Advanced radiation tolerant materials are also being developed to enable the desired extreme fuel burnup levels. Specifically, coatings and liners are being developed to minimize FCCI, and research is underway to fabricate large heats of radiation tolerant oxide dispersion steels with homogeneous oxide dispersions. Recent progress in high dose irradiated materials testing and advanced radiation resistant materials development will be presented.

Speaker: Stuart Maloy (LANL)

15 TBA

Speaker: Nils Sandberg (SSM)

12:30 Lunch

16 Sweden and the Nuclear Security Summit Process

Speaker: J. Lodding (Nonprolif. Dept., Swedish Ministry for Foreign Affairs)

17 Overview of the Center for Nonlinear Studies at Los Alamos

The Center for Nonlinear Studies (CNLS) at Los Alamos National Laboratory supports and promotes research in interdisciplinary science. I will give an overview of how the CNLS integrates postdocs, students, visitors, and conferences to create a vibrant research center. I will highlight some of the latest results from the postdoctoral program and give a perspective on collaboration opportunities.

Speaker: Aric Hagberg (LANL)

18 International Programs in Nuclear Physics at KTH

Speaker: Ramon Wyss (KTH)

15:30 Coffee break

19 Modeling of Cu Corrosion

Speakers: Anatoly Belonoshko (KTH), Anders Rosengren (KTH)

20 Public Outreach and Sustainable Nuclear Energy

This presentation is about the importance of public outreach for a sustainable nuclear energy program. The Fukushima-Daichii incident of 2011 and its aftermath changed the course of the “Nuclear Renaissance” and brought back skepticism about nuclear energy and its future. Some countries decided to discontinue or slow down their nuclear energy generating plans while others remain committed to nuclear energy. The talk underscores the linkage of media reporting and public opinion on policy changes.

Speaker: Galina Balatsky (LANL)

21 Round Table Discussion

18:00 Reception at AlbaNova

Wednesday, 5 June

22 ARPES on Topological Insulators

Speaker: Oscar Tjernberg (KTH)

23 Spin Fluctuations and the Peak-Dip-Hump Structure in the Photoelectron Spectrum of Actinide Metals

We present first-principles based multiband spin-fluctuation calculations within the random-phase approximation for four isostructural intermetallic actinides, namely the superconductors PuCoIn5, PuCoGa5, PuRhGa5, and the paramagnet UCoGa5. The results show that a strong peak in the spin-fluctuation dressed self-energy is present around 0.5 eV in all materials, which is mostly created by 5f electrons. These fluctuations are coupled to electrons, which gives rise to the peak-dip-hump structure in the spectral function, characteristic of the coexistence of itinerant and localized electronic states. Our results are in quantitative agreement with available photoelectron spectra on PuCoGa5 [1] and UCoGa5 [2]. Our self-consistent intermediate Coulomb coupling GW calculations of the self-energy are performed within the fluctuation exchange approximation [3,4] using first-principles electronic structure input obtained from the density functional theory within the generalized gradient approximation (GGA). We find that the effective coupling of electrons to spin fluctuations creates a dip in the single-particle excitations due to strong scattering between spin-orbit split states. The lost spectral weight (dip) in the spectral function is distributed partially to the renormalized itinerant states at the Fermi level (peak), as well as to the strongly localized incoherent states at higher energy (hump). The coherent states at the Fermi level can still be characterized as Bloch waves, though strongly renormalized, whereas the incoherent electrons are localized in real space exhibiting the dispersionless hump structure. We will discuss the impact of our first-principles based intermediate coupling model for calculating electronic hot spots in the spectral function and the multiband spin-fluctuation spectrum relevant for electric and thermal transport in both actinide metals and nuclear fuel materials. This work was supported by the U.S. DOE under Contract No. DE-AC52-06NA25396 through the Office of Basic Energy Sciences (BES) and the LDRD Program at LANL. We acknowledge a NERSC computing allocation of the U.S. DOE under Contract No. DE-AC02-05CH11231.

[1] T. Das, J.-X. Zhu, and M.J. Graf (2012), Phys. Rev. Lett. 108, 137001.
[2] T. Das, T. Durakiewicz, J.-X. Zhu, J.J. Joyce, J. L. Sarrao, and M.J. Graf (2012), Phys. Rev. X 2, 041012.
[3] R.S. Markiewicz, T. Das, S. Basak, and A. Bansil (2010), J. Electron. Spectrosc. Relat. Phenom. 181, 23.
[4] T. Das, J.-X. Zhu, and M.J. Graf (2013), J. Materials Research 28, 659.

Speaker: Matthias Graf (LANL)

10:20 Coffee break

24 Spintronics at KTH, Spin Laser

Speaker: Vladislav Korenivski (Stockholm University)

25 Superconducting Laser

Speaker: Vladimir Krasnov (Stockholm University)

26 Lunch and Round Table Discussion at the AlbaNova Cafeteria