June 2018 - Msepostdoc-list

Seminar Notice for Sam Reeve's Ph.D. Final Exam. Seminar Tuesday, July 10, 2018 at 8:30 a.m., in ARMS 1028; Exam same day at 9:30 a.m., in ARMS 2326. "Materials Design with Molecular Dynamics: Novel Properties in Martensitic Alloys through Free Energy
by Son, Rosemary E 22 Jun '18

22 Jun '18

Sorry for the mistake. This is for Sam's Ph.D. Final exam Please consider attending the following: MATERIALS ENGINEERING SEMINAR "Materials Design with Molecular Dynamics: Novel Properties in Martensitic Alloys through Free Energy Landscape Engineering" By Samuel T. Reeve Purdue MSE Ph.D. Final Exam Advisor: Professor Alejandro Strachan ABSTRACT Novel properties in martensitic alloys are predicted using molecular dynamics (MD) simulations, the uncertainty from input models in MD is explored and quantified, and new data infrastructure for MD is developed. New properties are developed through free energy landscape engineering (FELE), where coherent, epitaxial integration of two materials at the nanoscale can result in metamaterials with fundamentally different behavior. Free energy as a function of strain is calculated using MD simulations and analytically combined to predict potential new properties for a Ni 63% - Al 37% martensitic alloy combined with B2 NiAl, shown to be an ideal candidate for modifying the martensitic landscape. Direct MD simulations show the landscape predictions hold, producing large reduction in thermal hysteresis while retaining transformation strain, second order martensitic transformations, and both tunable and ultra-low stiffness. These properties are shown for structures including nanolaminates, nanowires, and nanoprecipitates. The uncertainty in these results is described, including atomic level variability, cycle variability, and the interatomic model; the model uncertainty is most significant, but only generally approximated through similar results with a second, independent interatomic potential. Beginning from simpler models, functional uncertainty quantification (FunUQ) is developed to directly address the errors between multiple interatomic models. Functional derivatives describe the sensitivity to local changes to the input function and a computationally feasible calculation method for MD simulations is derived. Together with the discrepancy between two models, the functional error between models can be calculated. These capabilities are shown for relatively simple MD models, structures, and properties, with extension to more complex systems and properties. Challenges are addressed, with primary attention to cases where the discrepancy between input functions is large. Improvements for community use of MD simulations is finally presented through use of the nanoHUB online collaboration and cloud computing platform to improve a growing materials data infrastructure (MDI). Tools which introduce unfamiliar users to MD simulations are shown first. Next, connections with existing atomistic MDI are described including databases for interatomic models, structures, tests, and properties. Tools to document and improve MD workflows with Jupyter notebooks are then demonstrated, connecting all of these tools and resources. To conclude, future possibilities and challenges with FELE are considered, extension of FunUQ to complex interatomic models and applicability to other materials modeling is examined, and new directions in atomistic MDI are discussed. Date: Tuesday, July 10, 2018 Time: 8:30 A.M. Place: ARMS 1028

1 0

FW: [Gradcontacts] FW: Upcoming deadline for Insight Data Fellows Programs - Purdue
by Son, Rosemary E 22 Jun '18

22 Jun '18

Insight Data Fellows Programs Insight is now accepting applications from graduating students for our fellowships in: - Data Science (for PhDs & Postdocs) - Health Data Science (for PhDs & Postdocs) - Data Engineering (for Bachelors, Masters, or PhDs) - Artificial Intelligence (for Bachelors, Masters, or PhDs) - Data Product Management (for Bachelors, Masters, or PhDs) - DevOps (for Bachelors, Masters, or PhDs) 1400+ Insight alumni are now working at Facebook, LinkedIn, The New York Times, Apple, Airbnb, Netflix, Memorial Sloan Kettering Cancer Center, Github, Slack, 23andMe, Twitter, Bloomberg, NBC, Pinterest, Microsoft, and 250+ other top companies. Insight Fellows Programs: - 7 week, full-time training fellowship - Mentorship from leading industry data scientists, data engineers & AI specialists - Join an active community of Insight alumni - Self-directed, project-based learning followed by interviews at top companies - Tuition-free with need-based scholarships and loans available to help cover living costs Upcoming Early Application Deadline: July 9 Learn more & apply on our website: https://www.insightdatascience.com/apply<https://insightdatascience-dot-yamm-track.appspot.com/Redirect?ukey=1co9y4Q…> Not ready to apply? Sign up for our notification list: https://www.insightdatascience.com/notify<https://insightdatascience-dot-yamm-track.appspot.com/Redirect?ukey=1co9y4Q…> Questions? Email us at info(a)insightdatascience.com<mailto:info@insightdatascience.com>

1 0

Seminar Notice for Sam Reeve's Ph.D. Final Exam. Seminar Tuesday, July 10, 2018 at 8:30 a.m., in ARMS 1028; Exam same day at 9:30 a.m., in ARMS 2326. "Materials Design with Molecular Dynamics: Novel Properties in Martensitic Alloys through Free Energy Lan
by Son, Rosemary E 22 Jun '18

22 Jun '18

Please consider attending the following: MATERIALS ENGINEERING SEMINAR "Materials Design with Molecular Dynamics: Novel Properties in Martensitic Alloys through Free Energy Landscape Engineering" By Samuel T. Reeve Purdue MSE Ph.D. Preliminary Exam Advisor: Professor Alejandro Strachan ABSTRACT Novel properties in martensitic alloys are predicted using molecular dynamics (MD) simulations, the uncertainty from input models in MD is explored and quantified, and new data infrastructure for MD is developed. New properties are developed through free energy landscape engineering (FELE), where coherent, epitaxial integration of two materials at the nanoscale can result in metamaterials with fundamentally different behavior. Free energy as a function of strain is calculated using MD simulations and analytically combined to predict potential new properties for a Ni 63% - Al 37% martensitic alloy combined with B2 NiAl, shown to be an ideal candidate for modifying the martensitic landscape. Direct MD simulations show the landscape predictions hold, producing large reduction in thermal hysteresis while retaining transformation strain, second order martensitic transformations, and both tunable and ultra-low stiffness. These properties are shown for structures including nanolaminates, nanowires, and nanoprecipitates. The uncertainty in these results is described, including atomic level variability, cycle variability, and the interatomic model; the model uncertainty is most significant, but only generally approximated through similar results with a second, independent interatomic potential. Beginning from simpler models, functional uncertainty quantification (FunUQ) is developed to directly address the errors between multiple interatomic models. Functional derivatives describe the sensitivity to local changes to the input function and a computationally feasible calculation method for MD simulations is derived. Together with the discrepancy between two models, the functional error between models can be calculated. These capabilities are shown for relatively simple MD models, structures, and properties, with extension to more complex systems and properties. Challenges are addressed, with primary attention to cases where the discrepancy between input functions is large. Improvements for community use of MD simulations is finally presented through use of the nanoHUB online collaboration and cloud computing platform to improve a growing materials data infrastructure (MDI). Tools which introduce unfamiliar users to MD simulations are shown first. Next, connections with existing atomistic MDI are described including databases for interatomic models, structures, tests, and properties. Tools to document and improve MD workflows with Jupyter notebooks are then demonstrated, connecting all of these tools and resources. To conclude, future possibilities and challenges with FELE are considered, extension of FunUQ to complex interatomic models and applicability to other materials modeling is examined, and new directions in atomistic MDI are discussed. Date: Tuesday, July 10, 2018 Time: 8:30 A.M. Place: ARMS 1028

1 0

Fwd: EEE Seminar on June 29, 11AM, Fu Room
by Donna Bystrom 19 Jun '18

19 Jun '18

1 0

Seminar Reminder for Derek Schwanz's Ph.D. Final Exam, Tuesday June 19 at 10:00 a.m., in ARMS 1028 ; Final same day at 11:00 in ARMS 2326. "Proton Doping and Characterization of Rare Earth Nickelates"
by Son, Rosemary E 18 Jun '18

18 Jun '18

Please consider attending the following: MATERIALS ENGINEERING SEMINAR "Proton Doping and Characterization of Rare Earth Nickelates" By Derek Karl Wittenburg Schwanz Purdue MSE Ph.D. Final Exam Advisor: Professor Shriram Ramanathan ABSTRACT Perovskite rare earth nickelates with formula RNiO3 (R = trivalent rare earth lanthanides) feature exceptional electrical behavior and performance in a wide variety of functional applications due to their unique metal-insulator transition. This distinctive phase transition is caused by charge disproportionation as the crystal structure distorts upon temperature change and electron-electron interactions result in a modified band structure. However, electron doping of the same nickelate systems has created a more pronounced phase transition wherein unprecedented resistivity changes on the order of 1010 Ω*cm are achieved through the opening of a wide bandgap. In this work, a new method for inducing a water-mediated electrically driven phase transition is examined through the use of various processing methods and investigation of subsequent effects on the structural and material properties. Electrochemically driven doping of protons is caused through potentiostatic bias applications and linear sweep voltammetry, while the effects on the electrical and optic properties are observed and correlated with structural data collected through x-ray and neutron scattering. Finally, the effects of A-site substitution (Sm, Nd, Eu) on the doping process are assessed. Date: Tuesday, June 19, 2018 Time: 10:00 A.M. Place: ARMS 1028

1 0

Fwd: IE supported seminar - Monday, June 25th
by Donna Bystrom 18 Jun '18

18 Jun '18

1 0

Seminar Notice for Derek Schwanz's Ph.D. Final Exam, Tuesday June 19 at 10:00 a.m., in ARMS 1028 ; Final same day at 11:00 in ARMS 2326. "Proton Doping and Characterization of Rare Earth Nickelates"
by Son, Rosemary E 14 Jun '18

14 Jun '18

Please consider attending the following: MATERIALS ENGINEERING SEMINAR "Proton Doping and Characterization of Rare Earth Nickelates" By Derek Karl Wittenburg Schwanz Purdue MSE Ph.D. Final Exam Advisor: Professor Shriram Ramanathan ABSTRACT Perovskite rare earth nickelates with formula RNiO3 (R = trivalent rare earth lanthanides) feature exceptional electrical behavior and performance in a wide variety of functional applications due to their unique metal-insulator transition. This distinctive phase transition is caused by charge disproportionation as the crystal structure distorts upon temperature change and electron-electron interactions result in a modified band structure. However, electron doping of the same nickelate systems has created a more pronounced phase transition wherein unprecedented resistivity changes on the order of 1010 Ω*cm are achieved through the opening of a wide bandgap. In this work, a new method for inducing a water-mediated electrically driven phase transition is examined through the use of various processing methods and investigation of subsequent effects on the structural and material properties. Electrochemically driven doping of protons is caused through potentiostatic bias applications and linear sweep voltammetry, while the effects on the electrical and optic properties are observed and correlated with structural data collected through x-ray and neutron scattering. Finally, the effects of A-site substitution (Sm, Nd, Eu) on the doping process are assessed. Date: Tuesday, June 19, 2018 Time: 10:00 A.M. Place: ARMS 1028

1 0

Soft Materials Summer Research Symposium Tomorrow
by Coar, Stacey L 12 Jun '18

12 Jun '18

All, The first Soft Materials Summer Research Symposium meeting of the year will take place tomorrow, Wednesday, June 12 at 11:00am in ARMS 1028. All are welcome. The program is attached. Please share this information with any summer students that you think might be interested in attending. We look forward to seeing you there. Sincerely, Dr. Chelsea Davis Chelsea Davis, Ph.D.<https://polymerinterfacialmechanics.com/> Assistant Professor School of Materials Engineering Purdue University Neil Armstrong Hall of Engineering Room 2229 701 West Stadium Drive West Lafayette, IN 47907 Tel: (765) 494-9216<tel:(765)%20494-9216> Fax: (765) 494-1204<tel:(765)%20494-1204>

1 0