condensed matter and materials research committeeresearch...

Condensed Matter and Materials Condensed Matter and Materials Research CommitteeResearch CommitteeResearch CommitteeResearch Committee--

New ActivitiesNew Activities

Monica Olvera de la CruzMonica Olvera de la CruzNorthwestern UniversityNorthwestern UniversityNo thweste U ive sityNo thweste U ive sity

OutlineOutline

Activity TopicsActivity TopicsComputational Materials ResearchModern Topics in Ceramics and MetallicsModern Topics in Ceramics and MetallicsModern Topics in Ceramics and MetallicsModern Topics in Ceramics and MetallicsHigh Magnetic Field ScienceHigh Magnetic Field ScienceM t i l R h f F t I f ti dM t i l R h f F t I f ti dMaterials Research for Future Information and Materials Research for Future Information and Communication TechnologiesCommunication Technologies

L R Pl i IdLong-Range Planning Ideas

Computational Materials ResearchComputational Materials Researchpp

Proposal encouraged by NSF.Proposal encouraged by NSF.Proposal encouraged by NSF.Proposal encouraged by NSF.Outstanding issuesOutstanding issues

Code issuesCode issuesCode issuesCode issuesNeed for more coherent approaches Need for more coherent approaches –– more user friendlymore user friendlyNeed for more comprehensive approaches Need for more comprehensive approaches –– too piecemeal currentlytoo piecemeal currentlyN d i b dl ll l i bili iN d i b dl ll l i bili iNeed to incorporate more broadly parallel computing capabilitiesNeed to incorporate more broadly parallel computing capabilities

Identification of challenges in Materials TheoryIdentification of challenges in Materials Theory

Support issuesSupport issuesSupport issues Support issues ––Level of supportLevel of supportStoveStove--pipingpipingLack of general guidance/coherent funding approachLack of general guidance/coherent funding approach

Computational Materials ResearchComputational Materials Researchpp

Some feedback from recent CMMRC meeting Some feedback from recent CMMRC meeting ––ggOften see misuses of code in literature Often see misuses of code in literature –– shows lack of shows lack of understanding of particular code/model’s limitations; indicates understanding of particular code/model’s limitations; indicates

d f i id f i ia need for training, expert resourcesa need for training, expert resourcesEurope Europe –– much better job providing longmuch better job providing long--term supportterm supportFunding agencies are reluctant to support code developmentFunding agencies are reluctant to support code developmentFunding agencies are reluctant to support code developmentFunding agencies are reluctant to support code developmentNational lab’s probably best place to have support staff, National lab’s probably best place to have support staff, capabilities. In particular need for code maintenance.capabilities. In particular need for code maintenance.p pp pMassive parallelism associated with latest hardware imposes Massive parallelism associated with latest hardware imposes even greater needseven greater needs

Computational Materials ResearchComputational Materials ResearchComputational Materials ResearchComputational Materials Research

Previous StudiesPrevious Studies ––Previous Studies Previous Studies Recent DOE workshop Recent DOE workshop ––Describes areas whereDescribes areas whereDescribes areas where Describes areas where computer simulation is computer simulation is contributing to materials contributing to materials ggresearchresearchNotes need for nurturing Notes need for nurturing software development software development communities and their codes. communities and their codes.

Other studiesOther studiesOther studiesOther studiesImportance of computational capability in Importance of computational capability in

simulating/developing models for materials has beensimulating/developing models for materials has beensimulating/developing models for materials has been simulating/developing models for materials has been discussed in a number of recent studies discussed in a number of recent studies --1. Glotzer et al,1. Glotzer et al, International Assessment of R&D in SimulationInternational Assessment of R&D in Simulation--Based Based

Engineering & Science, WorldEngineering & Science, World TechnologyTechnology EvaluationEvaluation CenterCenter, , 20092009..2. National Research Council (NRC), 2008.2. National Research Council (NRC), 2008. The Potential Impact of HighThe Potential Impact of High--

End Capability Computing on Four Illustrative Fields of Science and End Capability Computing on Four Illustrative Fields of Science and Engineering.Engineering. National Academies Press, WashingtonNational Academies Press, Washington, , D.C.D.C.

3. National Research Council (NRC), 2008. National Academy of 3. National Research Council (NRC), 2008. National Academy of Engineering Report of Committee on Integrated Computational Materials Engineering Report of Committee on Integrated Computational Materials Engineering (ICME).Engineering (ICME). National Academies Press, WashingtonNational Academies Press, Washington, , D.C.D.C.

4. Oden, J.T.et al. 2006. 4. Oden, J.T.et al. 2006. Revolutionizing engineering science through simulation: A Revolutionizing engineering science through simulation: A report of the National Science Foundation blue ribbon panel on simulationreport of the National Science Foundation blue ribbon panel on simulation--based based engineering scienceengineering science. . ArlingtonArlington, , VA: National Science Foundation. VA: National Science Foundation.

Computational Materials ResearchComputational Materials ResearchStatement of TaskStatement of TaskStatement of TaskStatement of Task

A committee of about 15 members will conduct a series of meetings A committee of about 15 members will conduct a series of meetings and workshops and prepare a report to address the following tasks: and workshops and prepare a report to address the following tasks: p p p p gp p p p g

1. Assess the status and capability of computational materials 1. Assess the status and capability of computational materials research in the United States with emphasis on algorithmresearch in the United States with emphasis on algorithmresearch in the United States with emphasis on algorithm research in the United States with emphasis on algorithm development. As part of that assessment, the Committee should development. As part of that assessment, the Committee should evaluate the levels of activity at present and the future evaluate the levels of activity at present and the future opportunities, the programmatic distribution of support, and opportunities, the programmatic distribution of support, and existing infrastructure including computational and human existing infrastructure including computational and human resources, and compare the level of activity in the United States to resources, and compare the level of activity in the United States to the rest of the world. the rest of the world. 2 A i l h l h h i i i d i f id ifi d2 A i l h l h h i i i d i f id ifi d2. Articulate the role that the activities and infrastructure identified 2. Articulate the role that the activities and infrastructure identified in Task 1 play in the U.S. research enterprise, including their in Task 1 play in the U.S. research enterprise, including their impact on science areas beyond condensed matter and materials impact on science areas beyond condensed matter and materials research and on society in general such as through improvedresearch and on society in general such as through improvedresearch and on society in general, such as through improved research and on society in general, such as through improved capabilities for integrated computational materials engineering.capabilities for integrated computational materials engineering.

Continuation: Continuation: Computational Materials ResearchComputational Materials ResearchStatement of TaskStatement of Task

3. Identify the principal impediments to the optimal 3. Identify the principal impediments to the optimal application of computational materials theory to the activities application of computational materials theory to the activities identified in Task 1.identified in Task 1.

4. Recommend strategies that will optimize scientific and 4. Recommend strategies that will optimize scientific and technological progress based on computational materials technological progress based on computational materials research. research.

In addressing this charge, the committee should identify In addressing this charge, the committee should identify h d h ll h i hi fi ldh d h ll h i hi fi ld

Continuation: Statement of Task

the grand challenges that progress in this field can the grand challenges that progress in this field can address, and the scientific problems that require novel address, and the scientific problems that require novel modeling techniques and algorithms or novel software modeling techniques and algorithms or novel software g q gg q gand hardware. Without limitation, the committee should and hardware. Without limitation, the committee should consider including among the recommendations consider including among the recommendations strategies to address issues such as: improvementsstrategies to address issues such as: improvementsg pg pin curriculum and education that will broaden and in curriculum and education that will broaden and diversify those who engage in this area; best practices for diversify those who engage in this area; best practices for developing standards and tools for the broaddeveloping standards and tools for the broaddeveloping standards and tools for the broad developing standards and tools for the broad computational materials community, including routes computational materials community, including routes toward making new concepts and algorithms more toward making new concepts and algorithms more widely available; and fostering the parallels to computerwidely available; and fostering the parallels to computerwidely available; and fostering the parallels to computer widely available; and fostering the parallels to computer science which include activities in coding, benchmarking, science which include activities in coding, benchmarking, testing, parallelization, and algorithm development.testing, parallelization, and algorithm development.

Salient pointsSalient pointsSalient pointsSalient points

There are many studies in computation and few discussing the new There are many studies in computation and few discussing the new y p gy p gopportunities in materials theoryopportunities in materials theoryNeed to include algorithm and code development and support (ie, Need to include algorithm and code development and support (ie, code maintenance maintenance of the servers which offer the code ifcode maintenance maintenance of the servers which offer the code ifcode maintenance, maintenance of the servers which offer the code if code maintenance, maintenance of the servers which offer the code if open source, etc).open source, etc).Focus on the intersection of theory, modeling, algorithms, and Focus on the intersection of theory, modeling, algorithms, and

ftftsoftware.software.What theoretical and algorithmic developments are needed and how What theoretical and algorithmic developments are needed and how best to support developments in this area over the long term.best to support developments in this area over the long term.Stress algorithm development and the type of theory that is required to Stress algorithm development and the type of theory that is required to generate sound algorithms. generate sound algorithms.

Ceramics and MetallicsCeramics and MetallicsCeramics and MetallicsCeramics and Metallics

NSF requests joint proposal from NMAB andNSF requests joint proposal from NMAB andNSF requests joint proposal from NMAB and NSF requests joint proposal from NMAB and CMMRCCMMRCConcern that national research activity in these areasConcern that national research activity in these areasConcern that national research activity in these areas Concern that national research activity in these areas is decreasing relative to the skyrocketing activity in is decreasing relative to the skyrocketing activity in “hot” topics, while many important possibilities in “hot” topics, while many important possibilities in p y p pp y p p‘classical’ materials are being overlooked.‘classical’ materials are being overlooked.

Ceramics and MetallicsCeramics and MetallicsCeramics and MetallicsCeramics and Metallics

Aim: join ceramic and metallic materials in one studyAim: join ceramic and metallic materials in one studyAim: join ceramic and metallic materials in one study Aim: join ceramic and metallic materials in one study to look for new opportunities that link them given to look for new opportunities that link them given that both programs are shrinkingthat both programs are shrinkingp g gp g gResearch frontiersResearch frontiersApplications in devicesApplications in devicesApplications in devicesApplications in devicesScience of nanostructures such as nanodots and Science of nanostructures such as nanodots and nanowiresnanowiresnanowiresnanowiresInterdisciplinary connectionsInterdisciplinary connectionsCould include nanocompositesCould include nanocompositesCould include nanocomposites Could include nanocomposites

Concerns from CMMRC Concerns from CMMRC discussiondiscussion

Ceramics is a wellCeramics is a well--defined field with its owndefined field with its ownCeramics is a wellCeramics is a well defined field with its own defined field with its own frontier areas frontier areas Ceramics and metallics are not a natural matchCeramics and metallics are not a natural matchCeramics and metallics are not a natural matchCeramics and metallics are not a natural matchMetals is a huge area; study needs to be limited Metals is a huge area; study needs to be limited --

ll ? (E l h l fll ? (E l h l fmetallurgy? (Eg, metals are huge classes of metallurgy? (Eg, metals are huge classes of materials from heavy fermions to wiring in materials from heavy fermions to wiring in

hi )hi )computer chips) computer chips)

Ceramics and Metallics Ceramics and Metallics ––TTStatement of TaskStatement of Task

The goal of this study is to assess current work and The goal of this study is to assess current work and g yg yfuture promise in the fields of ceramics and metals future promise in the fields of ceramics and metals research, and to recommend actions to realize the research, and to recommend actions to realize the identified opportunities. A committee of about 15 identified opportunities. A committee of about 15 ppppmembers will address the following tasks: members will address the following tasks:

11 E i h d i i iE i h d i i i1.1. Examine the current status and emerging opportunities Examine the current status and emerging opportunities of scientific and engineering research in the United States in of scientific and engineering research in the United States in the areas of ceramics, metals, and ceramic/metal composites. the areas of ceramics, metals, and ceramic/metal composites. As part of that assessment the Committee should evaluateAs part of that assessment the Committee should evaluateAs part of that assessment, the Committee should evaluate As part of that assessment, the Committee should evaluate the levels of activity and the programmatic distribution of the levels of activity and the programmatic distribution of support.support.

Continuation: Statement of TaskContinuation: Statement of Task

2.2. Suggest strategies to best meet the identified Suggest strategies to best meet the identified gg ggg gopportunities. In so doing, evaluate the programmatic support opportunities. In so doing, evaluate the programmatic support in and overlap among federal agencies that fund research in in and overlap among federal agencies that fund research in these materials, evaluate the potential for further cooperation these materials, evaluate the potential for further cooperation

d ll b i d d f di i d ld ll b i d d f di i d land collaboration, and recommend future directions and roles and collaboration, and recommend future directions and roles for those programs to optimize support for this research. In for those programs to optimize support for this research. In addition, evaluate the potential for industrial applications and addition, evaluate the potential for industrial applications and discuss the types of mechanisms that would enhancediscuss the types of mechanisms that would enhancediscuss the types of mechanisms that would enhance discuss the types of mechanisms that would enhance cooperation among industry and federally funded research cooperation among industry and federally funded research efforts. The committee should consider including among the efforts. The committee should consider including among the recommendations strategies to address issues such as recommendations strategies to address issues such as ggimprovements in curriculum and education.improvements in curriculum and education.

InIn evaluatingevaluating suchsuch opportunities,opportunities, thethe committeecommittee shouldshouldconsiderconsider connectionsconnections toto nationalnational prioritiespriorities includingincludingconsiderconsider connectionsconnections toto nationalnational prioritiespriorities includingincludinghealthhealth care,care, security,security, workforce,workforce, economic,economic, andand otherothersocietalsocietal needsneeds..

High Magnetic Field ScienceHigh Magnetic Field ScienceHigh Magnetic Field ScienceHigh Magnetic Field Science

Proposal requested by NSFProposal requested by NSFProposal requested by NSF.Proposal requested by NSF.Factors influencing need for new studyFactors influencing need for new study

2020thth A i f HMFL fA i f HMFL f2020thth Anniversary of HMFL, management up for Anniversary of HMFL, management up for renewal soon; renewal soon; Appli ti b i diAppli ti b i diApplications becoming more diverse; Applications becoming more diverse; International competition increasing;International competition increasing;T h l iT h l i i l f 30i l f 30 50T50TTechnology improvements Technology improvements –– potential for 30potential for 30--50T 50T magnets available on regional, even local basis.magnets available on regional, even local basis.

High Magnetic Field Science High Magnetic Field Science ––Science DriversScience Drivers

Quantum Matter Quantum Matter –– Addressing our limited understanding Addressing our limited understanding of strongly interacting quantum systems of strongly interacting quantum systems Complex Fluids Complex Fluids –– Studying nature as it presents itself, from Studying nature as it presents itself, from petroleum to biological fluidspetroleum to biological fluidsMaterials ScienceMaterials Science–– ElementElement--specific nuclear and electron specific nuclear and electron spins to understand organometallics, catalysts, spins to understand organometallics, catalysts, photosynthesis photosynthesis Structure, Dynamics and FunctionStructure, Dynamics and Function–– Exploiting Magnetic Exploiting Magnetic Resonance to study macromolecule dynamics to membrane Resonance to study macromolecule dynamics to membrane function … to entire living brainsfunction … to entire living brainsM i l f MM i l f M T f i h i iT f i h i iMaterials for MagnetsMaterials for Magnets–– Transforming research expertise in Transforming research expertise in applied superconductivity and highapplied superconductivity and high--strength strength nanocomposites to realize nextnanocomposites to realize next--generation magnets. generation magnets.

High Magnetic Field ScienceHigh Magnetic Field ScienceHigh Magnetic Field ScienceHigh Magnetic Field Science

Proposed study will assess the status and trendsProposed study will assess the status and trendsProposed study will assess the status and trends Proposed study will assess the status and trends in high magnetic field research, provide in high magnetic field research, provide guidance for the futureguidance for the future -- magneticmagnetic--field researchfield researchguidance for the future guidance for the future magneticmagnetic field research, field research, technology development, including funding technology development, including funding responsibilitiesresponsibilitiesresponsibilities. responsibilities.

High Magnetic Field ScienceHigh Magnetic Field ScienceStatement of TaskStatement of Task

The committee will assess the needs of the US research The committee will assess the needs of the US research i f hi h i fi ld Thi ill bi f hi h i fi ld Thi ill bcommunity for high magnetic fields. This assessment will be community for high magnetic fields. This assessment will be

based on a science assessment addressing the status and based on a science assessment addressing the status and identifying trends in the U.S. magnetic field research efforts.identifying trends in the U.S. magnetic field research efforts.

1. What are the current science drivers in the field and what 1. What are the current science drivers in the field and what h i i d i ifi i i dh i i d i ifi i i dare the anticipated new scientific opportunities and are the anticipated new scientific opportunities and

challenges that lie ahead over the next ten years? challenges that lie ahead over the next ten years? 2. What is the current state of high2. What is the current state of high--field magnet science, field magnet science, W gW g g ,g ,engineering, and technology in the United States, and are engineering, and technology in the United States, and are there any conspicuous needs that need to be addressedthere any conspicuous needs that need to be addressed


3. What is the role of U.S. efforts in the context of existing and 3. What is the role of U.S. efforts in the context of existing and planned high magnetic field facilities worldwide?planned high magnetic field facilities worldwide?

Based on this assessment, the committee will provide guidance Based on this assessment, the committee will provide guidance for the future of both magneticfor the future of both magnetic--field research and technology field research and technology gg gygydevelopment. It will address trends in the disciplinary makeup development. It will address trends in the disciplinary makeup of the user base and consider how the infrastructure of the field of the user base and consider how the infrastructure of the field should be optimized to meet the needs of the next decadesshould be optimized to meet the needs of the next decadesshould be optimized to meet the needs of the next decades.. should be optimized to meet the needs of the next decades..

1. In what areas of magnetic field research and development 1. In what areas of magnetic field research and development g pg pshould the United States on over the next decade? should the United States on over the next decade?


2 Wh bili i h ld b id d i h U i d S2 Wh bili i h ld b id d i h U i d S2. What new capabilities should be provided in the United States 2. What new capabilities should be provided in the United States (taking into account worldwide capabilities and any potential for (taking into account worldwide capabilities and any potential for international collaborations or cooperative arrangements)? international collaborations or cooperative arrangements)? p g )p g )Conversely what existing capabilities require central support and Conversely what existing capabilities require central support and which ones can be established or transferred to nonwhich ones can be established or transferred to non--centralized centralized laboratory settings?laboratory settings?laboratory settings? laboratory settings?

3. What is the best model for the infrastructure supporting high 3. What is the best model for the infrastructure supporting high magnetic field science in the United States? To what extent magnetic field science in the United States? To what extent should facilities be centralized? should facilities be centralized?

4. How can the operational and financial stewardship of the 4. How can the operational and financial stewardship of the research and facilities be optimized to address changes in theresearch and facilities be optimized to address changes in theresearch and facilities be optimized to address changes in the research and facilities be optimized to address changes in the disciplinary spectrum and user needs?disciplinary spectrum and user needs?

In responding to these questions, the committee may make In responding to these questions, the committee may make recommendations on organizational structure, program balance, recommendations on organizational structure, program balance, and funding.and funding.

Condensed Materials Science for Condensed Materials Science for Future Information and Future Information and

Communications TechnologiesCommunications TechnologiesStudy Goals Study Goals ––

Strengthen the role that condensed materials Strengthen the role that condensed materials h l i ICT d l b id if ih l i ICT d l b id if iresearch plays in ICT development by identifying research plays in ICT development by identifying

and articulating this role; and articulating this role; highlight new opportunities that are intellectuallyhighlight new opportunities that are intellectuallyhighlight new opportunities that are intellectually highlight new opportunities that are intellectually ripe for scientific breakthroughs; ripe for scientific breakthroughs; outline enhancements to the science enterprise that outline enhancements to the science enterprise that ppwill enable disparate sciences to interact in novel will enable disparate sciences to interact in novel ways through its findings and recommendations. ways through its findings and recommendations.

SS Science for Future Information and SS Science for Future Information and C i i T h l iC i i T h l iCommunications TechnologiesCommunications Technologies

Related Studies Related Studies ––Assesses the needs of a field of science integral to ICT—crystalline discovery and

Proposes strategies to ensure the United States has appropriatecrystalline discovery and

growth.has appropriate infrastructure.

Proposes strategies for enhancing the nation’s integrated computational

t i l i i

ITRS –2005 Emerging Materials Research Work Groupmaterials engineering

capabilities. Work GroupThe principal focus -how to turn identified, emerging materials into usable components.


Abbreviated Statement of Task Abbreviated Statement of Task ––A committee of about 15 members will prepare a report to address theA committee of about 15 members will prepare a report to address theA committee of about 15 members will prepare a report to address the A committee of about 15 members will prepare a report to address the

following tasks:following tasks:1. 1. Articulate the role that the solid state sciences will play in the Articulate the role that the solid state sciences will play in the

creation of Information and Communications Technologies (ICT) creation of Information and Communications Technologies (ICT) f h ff h f I d i h C i h ld id ifI d i h C i h ld id ifof the future.of the future. In so doing, the Committee should identify nearIn so doing, the Committee should identify near--termterm

science opportunities such as new materials classes, new metrologies, science opportunities such as new materials classes, new metrologies, and new computational methodologies, and assess the potential for and new computational methodologies, and assess the potential for impact of these science opportunities on the creation of technologies of impact of these science opportunities on the creation of technologies of h d d d b dh d d d b dthe next decade and beyond.the next decade and beyond.

2. 2. Assess the health, both the levels of activity and the programmatic Assess the health, both the levels of activity and the programmatic distribution, of the United States’ science research activities distribution, of the United States’ science research activities identified in Task 1. As part of that assessment, the Committee should identified in Task 1. As part of that assessment, the Committee should ppevaluate the experimental and theoretical capabilities of importance for evaluate the experimental and theoretical capabilities of importance for solid state science of future ICT, including infrastructure such as solid state science of future ICT, including infrastructure such as computational resources, large scale experimental resources, and computational resources, large scale experimental resources, and manpower resources. manpower resources.

3. 3. Evaluate those barriers that impede interactions between industry Evaluate those barriers that impede interactions between industry and academia, funding agencies, and national laboratories, and academia, funding agencies, and national laboratories, including but not limited to intellectual property practices.including but not limited to intellectual property practices.


4. 4. Recommend strategies Recommend strategies that will enable U.S. science that will enable U.S. science communities and the agencies that support them, in cooperationcommunities and the agencies that support them, in cooperationcommunities and the agencies that support them, in cooperation communities and the agencies that support them, in cooperation with industry, to maximize their potential in pursuing both nearwith industry, to maximize their potential in pursuing both near--and longand long--term science opportunities in this area. These term science opportunities in this area. These recommendations should recommendations should ––Provide guidance for scientists and funding agencies on the Provide guidance for scientists and funding agencies on the

characteristics of science beyond nearcharacteristics of science beyond near--term opportunities that term opportunities that are likely to impact ICT of the future;are likely to impact ICT of the future;

Address whether or not the extant science subAddress whether or not the extant science sub--disciplines are disciplines are well matched to future technology needs;well matched to future technology needs;

Suggest mechanisms to address these barriers identified in Task Suggest mechanisms to address these barriers identified in Task gggg3, based on best practices found in the United States and 3, based on best practices found in the United States and other countries. other countries.


Strong community support Strong community support ––Limited Success in Getting InterestLimited Success in Getting Interest

Long-Range Planning Ideas for CMMRC

Pursue inter-board activities (CAMOS PlasmaPursue inter board activities (CAMOS, Plasma primarily)Pursue town hall meetings with professionalPursue town hall meetings with professional societiesE l ibl h d bjEvaluate possible short study subjects.

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