Center For Hierarchical Materials Design - Northwestern University

Center for HierarchicalMaterials DesignP.W. Voorhees, G.B. OlsonNorthwestern UniversityJ. DePabloUniversity of ChicagoCH MaD

Materials DevelopmentThis is a very long and arduous (expensive) process:– It typically requires 10-20 years to insert newmaterials in an application– Example: It took 20 years to move Li-ionbatteries from discovery to marketplace.Still ongoing today: automotive batteriesCH MaD

Materials DevelopmentReason– Intuitive development of new materials– Trial and error experimentation– Inability to predict material properties for agiven composition and processing sequenceCH MaD

Materials DevelopmentSolution– Integrate computations, experimental tools,and digital data to speed up the designCH MaD

Materials Genome Initiativefor Global CompetitivenessJune 2011Fundamental databases and tools enablingreduction of the 10-20 year materialscreation and deployment cycle by 50% ormoreNational Science and Technology Council (NSTC)/Office of Science and Technology Policy (OSTP)CH MaD

2004NMABAccelera/ngTechnologyTransi/onMATERIALS ystemsApproach1989NASAlloy19972000FerriumC61 FerriumS53 2004FerriumC64 2007FerriumM54 alsDesignFerrousAlloysNi- ‐baseAlloysRefractoriesPrecipiCalc Cu- ‐baseAlloysSMAsAl- &Cohen1979- ‐84Thermo- nomeIni/a/veCH MaDGenIII2010

NIST Center for Excellence inAdvanced Materials Center for Hierarchical Materials Design (CHiMaD) Chimad.northwestern.eduCo-directors:Greg Olson (Northwestern University), Juan De Pablo (University of Chicago)CH MaD

Objectives of CHiMaD Create a collaborative environment and concentration of scientificand technical capability to accelerate materials discovery anddevelopmentProvide opportunities to transition new breakthroughs inadvanced materials to industryConvene multidisciplinary and multi-sector communities for indepth discussionsProvide training opportunities for scientists and engineers inmaterials metrologyFoster the development of integrated computation, modeling anddata-driven toolsFoster the discovery of new materialsEstablish opportunities for extended collaborations with NISTCH MaD

How can we accomplish these goals? Leverage our long history of materials design and collaborativeresearch Use Case Groups– focus on particular materials of industrial and scientific importance– involve industrial collaborators– transfer the design methodology to industry and other stakeholders Tool development– Develop community standard codes for both hard and soft materialsdesign– Develop materials databases that are motivated by topics of the usegroups– Develop experimental methods for rapid assessment of materialsproperties Convene workshops on issues that are central to the implementationof the MGI Interact closely with NISTCH MaD

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ImplementationTOOLS(Task Groups)CMD/AimMethodologyDATABASESUSECASESTopics ofInterest toIndustry, NISTMATERIALSTransfer Concepts toIndustry, studentsCH MaD

OrganizationDirectorsVoorhees, De Pablo, OlsonExecutiveCommitteeDirectors, UseCase leaders, NISTTechnicalAdvisory BoardIndustry, AcademeUse CasesTool GroupsOutreachGulsoyPolymer matrixcompositesCo alloysOlsonBrinsonMicrostructureToolsDatabasesDe Pablo, Olson,Choudhary, Forster,CampbellVoorhees, de PabloIn situ SicompositesNi-Ti alloysOlsonAll-polymersolar rialsYuTirrellNealeySeeds: e.g.hybridnanomaterialsHersamDSA of ek)SebastianCompoundDiscoveryHigh ThroughputExperimentsBedzyk, NealeyWolvertonCH MaD

Outreach ASM Action in Education Committee, Materials GenomeToolset dissemination to materials UG programs Integration in NU ICME MS and Predictive Science &Engineering Design (PSED) doctoral programs Workshops with the community:– Databases: standards, coordination and composition First workshop at NIST:– Database development A MGI seminar series broadcast to NIST, jointly hosted byNorthwestern University, University of Chicago, and ArgonneNational Laboratory Summer schools Yearly TAB meetingsCH MaD

Tools Microstructure development Theoretically Informed Coarse Graining andEvolutionary Design Rapid Throughput and High ResolutionCharacterization Integration – Accelerated Insertion of MaterialsCH MaD

Tools: Databases Will contain CALPHAD protodata: tie lines, thermochemical data,elastic constants, as well as higher level data such as interfacialenergiesStart with metals relevant to the work group projects, and thenextend to soft materialsStandardized metadata describing error estimates that are neededin incorporation into higher level CALPHAD databasesUnlike assessed CALPHAD databases, which can be proprietary, thiswill be openThus, we hope to make this a repository for information on newsystems in the futureStatistical learning can be applied to this database to aid inmaterial discoveryCH MaD

Cobalt Alloy DesignG. Olson (NU), D. Dunand (NU), D. Seidman (NU), P. Voorhees (NU),M. Stan (NAISE, ANL), C. Wolverton (NU) Motivation:– Need turbine blade alloys thatexceed the use temperatures ofNi-based superalloys– Wear resistant ambienttemperature applications toreplace Be-Cu Goals:– Near-term: Ambient temperaturebushing alloy– Long-term: High-temperatureaeroturbine superalloyCH MaD

Nanodispersion-strengthenedShape Memory AlloysG. Olson (NU), D. Dunand (NU), W-K. Liu (NU), D. Seidman (NU),A. Umantsev (FS), C. Wolverton (NU) Motivation:– Widely used in medical,aerospace and automotivesectors– Current alloys are susceptible toinstability after many cycles Goals:– Near-term: Pd-stabilized alloysfor medical devices– Long-term: High-temperatureaeroturbine superalloyCH MaD

In-Situ Si Composite MaterialsP. Voorhees (NU), J. De Pablo (UC), W. Chen (NU),S. Davis (NU), C. Wolverton (NU) Motivation:– Corrosion resistant, tough alloys– Avoid the complications ofclassical ceramic processing,such as sintering– Employ in-situ Si-composites Goals:– Near-term: A multicomponenteutectic growth model– Long-term: A tough, castable SialloySi-CrSi2 composite(Fischer and Schuh, J. Am Ceram. Soc, 2012)CH MaD

Directed Self-Assembly of Block PolymersP. Nealey (UC), J. De Pablo (UC), H. Jaeger (UC),M. Olvera de la Cruz (NU), S. Sibener (UC), L. Yu (UC)MotivationLithography Workhorse of semiconductorindustry Important fraction of cost ofelectronic devices Need for new materials andprocesses for next-generationlithography Sub-10 nm patterning Need for metrology Need for design toolInitial Goals:Robust, pilot-line validated directedself-assembly for sub-10 nm lithography Search for new polymers andprocessing techniques Design materials and processes Validate by comparison to experiment Develop metrology tools andadvanced simulation tools for nonequilibrium assemblyIMEC300 nm wafersTrack processingCH MaD

Polymer Matrix CompositesC. Brinson (NU), J. De Pablo (UC), E. Luijten (NU),J. Cao (NU), S. Keten (NU)MotivationMilitary Improvised explosive devices (IEDs) causesevere blast and tissue loss injuries Improved body armor has improvedsurvival rates and increased frequency ofinjury to limbs/digitsCivilians 2.8% of trauma patients have peripheralnerve damage Nerve injury costs 7 billion dollars inthe US alone 50,000 nerve repair procedures per yearInitial Goals: Create a self assembled matrix– Injectable– In situ gel formation– Stiffness in range of neural tissue– Promote growth and activity ofSchwann ine/Composites01.jpgCH MaD

All-Polymer Organic Solar CellsL. Yu (UC), J. De Pablo (UC), G. Galli (UC), M. Hersam (NU),H. Jaeger (UC), M. Olvera de la Cruz (NU), M. Tirrell (UC)MotivationEnergy Inorganic solar cells currentlyexhibit higher efficiency Rapidly improving performanceof organic cells Organic cells made from earthabundant materials, lightweight,stable, processing, morphologyoptimizationInitial Goals: Create all organic solar cells– Search for new design principles for electron accepting polymers– Generate new materials with greater potential than fullerene derivatives as ntype materials– Novel accepting polymers with high mobility for organic electronicsCH MaD

Self-Assembly of BiomaterialsM. Tirrell (UC), J. De Pablo (UC), E. Luijten (NU),M. Olvera de la Cruz (NU), L. Yu (UC)MotivationMilitary Improvised explosive devices (IEDs) cause severe blastand tissue loss injuries Improved body armor has improved survival rates andincreased frequency of injury to limbs/digitsCivilians 2.8% of trauma patients have peripheral nerve damage Nerve injury costs 7 billion dollars in the US alone 50,000 nerve repair procedures per yearInitial Goals: Create a self assembled matrix– Injectable– In situ gel formation– Stiffness in range of neural tissue– Promote growth and activity of Schwann cellsCH MaD

Seed GroupsSolution Processed Nanomaterials and HeterostructuresM. Hersam (NU), T. Marks (NU), L. Yu (UC), G. Galli (UC)Non-planar HeterostructuresL. Lauhon (NU)Deformation ProcessingJ. Cao (NU)CH MaD

Expectations from Co-PI’s Integration and collaboration is essential to thesuccess of a use-case or tool group There will be a yearly review of the group’sprogress Decisions about seed groups will be made inyear 3 Research highlights should be submitted whenpapers are publishedCH MaD

Initial Goals: Create all organic solar cells - Search for new design principles for electron accepting polymers - Generate new materials with greater potential than fullerene derivatives as n-type materials - Novel accepting polymers with high mobility for organic electronics