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Research Spending & Results

Award Detail

Awardee:PENNSYLVANIA STATE UNIVERSITY, THE
Doing Business As Name:Pennsylvania State Univ University Park
PD/PI:
  • Zi-Kui Liu
  • (814) 865-1934
  • dr.liu@psu.edu
Co-PD(s)/co-PI(s):
  • Padma Raghavan
  • Long-Qing Chen
  • Jorge O Sofo
  • James D Kubicki
Award Date:09/14/2005
Estimated Total Award Amount: $ 300,000
Funds Obligated to Date: $ 709,601
  • FY 2008=$152,957
  • FY 2009=$60,000
  • FY 2005=$135,524
  • FY 2007=$213,120
  • FY 2010=$8,000
  • FY 2006=$140,000
Start Date:09/01/2005
End Date:08/31/2012
Transaction Type:Grant
Agency:NSF
Awarding Agency Code:4900
Funding Agency Code:4900
CFDA Number:47.041
Primary Program Source:490100 NSF RESEARCH & RELATED ACTIVIT
Award Title or Description:Center for Computational Materials Design (CCMD)
Federal Award ID Number:0541674
DUNS ID:003403953
Parent DUNS ID:003403953
Program:IUCRC-Indust-Univ Coop Res Ctr

Awardee Location

Street:110 Technology Center Building
City:UNIVERSITY PARK
State:PA
ZIP:16802-7000
County:University Park
Country:US
Awardee Cong. District:12

Primary Place of Performance

Organization Name:Pennsylvania State Univ University Park
Street:110 Technology Center Building
City:UNIVERSITY PARK
State:PA
ZIP:16802-7000
County:University Park
Country:US
Cong. District:12

Abstract at Time of Award

The Industry/University Cooperative Research Center for Computational Materials Design joins Penn State and Georgia Tech to substantially impact progress towards systems-based materials design by promoting research programs of interest to both industry and universities, to enhance the infrastructure of computational materials research in the nation, to explore and extend the interface between engineering systems design, information technology and physics-based simulation of process-structure and structure-property relations of materials, to improve the intellectual capacity of the workforce through industrial participation and conduct of high quality research projects, and to develop curriculum in computational and systems design aspects of materials.

Publications Produced as a Result of this Research

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Guo, X., Liang, W., and Zhou, M. "Mechanism for the pseudoelastic behavior of FCC shape memory nanowires, Experimental Mechanics" Experimental Mechanics, v.49, 2009, p.183.

Kumar, R.S. and McDowell, D.L "Multifunctional Design of Two-Dimensional Cellular Materials with Tailored Mesostructure" International Journal of Solids and Structures, v.46, 2009, p.2871.

Zhang, M., Neu, R.W. and McDowell, D.L. "Microstructure-Sensitive Modeling: Application to Fretting Contacts" International Journal of Fatigue, v.31, 8-9, 2009, p.1397.

Spearot, D.E. and McDowell, D.L. "Atomistic Modeling of Grain Boundaries and Dislocation Processes in Metallic Polycrystalline Materials" ASME Journal of Engineering Materials and Technology, v.131, 2009, p.0412041.

Tucker, G.J., Zimmerman, J.A., and McDowell, D.L. "Shear Deformation Kinematics of Bicrystalline Grain Boundaries in Atomistic Simulations" Modeling and Simulation in Materials Science and Engineering, v.18 No., 2010, p..

S. Ganeshan, S. L. Shang, Y. Wang and Z. K. Liu "Effect of alloying elements on the elastic properties of Mg from first-principles calculations" Acta Mater, v.57, 2009, p.3876.

X. Hui, H. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, J. Y. Qin and Z. K. Liu "Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy" Acta Mater., v.57, 2009, p.376.

Alley, E.S. and Neu, R.W. "Microstructure-sensitive Modeling of Rolling Contact Fatigue" International Journal of Fatigue, v.32, 2010, p.841.

McDowell, D.L. and Olson, G.B "Concurrent Design of Hierarchical Materials and Structures" Scientific Modeling and Simulation, v.15 No., 2008, p.207.

McDowell, D.L., Choi, H.-J., Panchal, J., Austin, R., Allen, J.K. and Mistree, F. "Plasticity-Related Microstructure-Property Relations for Materials Design" Key Engineering Materials, v.340-341, 2007, p.21.

McDowell, D.L. "Simulation-Assisted Materials Design for the Concurrent Design of Materials and Products" JOM, v.59 No., 2007, p.21.

Z. K. Liu, H. Zhang, S. Ganeshan, Y. Wang and S. N. Mathaudhu "Computational modeling of effects of alloying elements on elastic coefficients" Scr. Mater, v.63, 2010, p.686.

W. J. Golumbfskie, S. N. Prins, T. J. Eden and Z. K. Liu "Predictions of the Al-rich region of the Al-Co-Ni-Y system based upon first-principles and experimental data" CALPHAD, v.33, 2009, p.124.

Prasannavenkatesan, R. and McDowell, D.L. "Polycrystal Plasticity Modeling of Cyclic Residual Stress Relaxation in Shot Peened Martensitic Gear Steel" ASME Journal of Engineering Materials and Technology, v.132, 2010, p.031011.

Luscher, D.J., McDowell, D.L., and Bronkhorst, C.A. "A Second Gradient Theoretical Framework for Hierarchical Multiscale Modeling of Materials" Int. J. Plasticity, v.26 No., 2010, p.1248.

Alley, E.S., Sawamiphakdi, K., Anderson, P.I., and Neu, R.W. "Modeling the Influence of Microstructure in Rolling Contact Fatigue" Journal of ASTM International, v.7 No.2, 2010, p..

A. Garay, G. Trapaga, Z. K. Liu and R. Arroyave "Thermodynamic modeling of the Si-Sr system" CALPHAD, v.33, 2009, p.550.

Owolabi, G.M., Prasannavenkatesan, R., and McDowell, D.L. "Probabilistic Framework for a Microstructure-Sensitive Fatigue Notch Factor for Nonlocal Notch Root Analysis" International Journal of Fatigue, v.32 No., 2010, p.1378.

McDowell, D.L. and Dunne, F.P.E. "Microstructure-Sensitive Computational Modeling of Fatigue Crack Formation" International Journal of Fatigue, v.32 No., 2001, p.1521.

McDowell, D.L. "A Perspective on Trends in Multiscale Plasticity" International Journal of Plasticity, special issue in honor of David L. McDowell, v.26 No., 2010, p.1280.

Austin, R.A. and McDowell, D.L. "A Viscoplastic Constitutive Model for Polycrystalline fcc Metals at Very High Rates of Deformation" International of Plasticity, v.27 No., 2011, p.1.

Di Prima, M., Gall, K., McDowell, D.L., Guldberg, R., Lin, A., Sanderson, T., Campbell, D. and Arzberger, S. "Deformation of Epoxy Shape Memory Polymer Foams: Part I â?? Experiments and Macroscale Constitutive Modeling" Mechanics of Materials, v.42, 2010, p.304.

Di Prima, M., Gall, K., McDowell, D.L., Guldberg, R., Lin, A., Sanderson, T., Campbell, D. and Arzberger, S. "Deformation of Epoxy Shape Memory Polymer Foams: Part II â?? Mesoscale Modeling and Simulation" Mechanics of Materials, v.42, 2010, p.315.

Di Prima, M., Gall, K., McDowell, D.L., Guldberg, R., Lin, A., Sanderson, T., Campbell, D., Arzberger, S.C. "Cyclic Compression Behavior of Epoxy Shape Memory Polymer Foam" Mechanics of Materials, v.42, 2010, p.405.

K. G. Wang, X. Ding, K. Chang and L. Q. Chen "Phase-field simulation of phase coarsening at ultrahigh volume fractions" J. Appl. Phys., v.107, 2010, p..

V. R. Manga, J. E. Saal, Y. Wang, V. H. Crespi and Z. K. Liu "Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al" J. Appl. Phys.,, v., 2010, p..

Tucker, G.J., Zimmerman, J.A., and McDowell, D.L. "Shear Deformation Kinematics of Bicrystalline Grain Boundaries in Atomistic Simulations" Modeling and Simulation in Materials Science and Engineering, v.18 No., 2010, p.15002.

Jordon, J., Horstemeyer, M., Yang, N., Major, F., Gall, K., Fan, J. and McDowell, D.L. "Microstructural Inclusion Influence on Fatigue of a Cast A356 Aluminum Alloy" Met Trans A, v.41 No., 2010, p.356.

Zhang, M., Bridier, F., Villechaise, P., Mendez, J., and McDowell, D.L. "Simulation of Slip Band Evolution in Duplex Ti-6Al-4V" Acta Materialia, v.58, 2010, p.1087.

M. Mantina, Y. Wang, L. Q. Chen, Z. K. Liu and C. Wolverton "First principles impurity diffusion coefficients,"" Acta Mater., v.57, 2009, p.4102.

L. Zhang, L.Q. Chen, and Q. Du "Diffuse-Interface A pproach to Predict Morphologies of Critical Nucleus and Equilibrium Structure for Cubi to Tetragonal Transformations" J. Computational Phys., v.229, 2010, p.6575.

S. L. Shang, A. Saengdeejing, Z. G. Mei, D. E. Kim, H. Zhang, S. Ganeshan, Y. Wang and Z. K. Liu "First-principles calculations of pure elements: Equations of state and elastic stiffness constants" Comput. Mater. Sci., v.48, 2010, p.813.

Z.K. Liu "First-Principles Calculations and CALPHAD Modeling of Thermodynamics" J. PhaseEquilib. Diffus., v.30, 2009, p.517.

Z. K. Liu "A Materials Research Paradigm Driven by Computation" JOM, v.61, 2009, p.18.

J. F. Ihlefeld, W. Tian, Z. K. Liu, W. A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh and D. G. Schlom "Adsorption-Controlled Growth of BiFeO3 by MBE and Integration with Wide Band Gap Semiconductors" IEEE Trans. Ultrason. Ferroelectr. Freq. Control, v.56, 2009, p.1528.

V. R. Manga, J. E. Saal, Y. Wang, V. H. Crespi and Z. K. Liu "Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al" J. Appl. Phys.,, v.108, 2010, p..

S. Lee, G. A. Rossetti, Z. K. Liu and C. A. Randall "Intrinsic ferroelectric properties of the nonstoichiometric perovskite oxide Ba1-xTi1-yO3-x-2y" J. Appl. Phys., v.105, 2009, p.093519.

S. H. Lee, V. R. Manga and Z. K. Liu "Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics" Int. J. Hydrog. Energy, v.35, 2010, p.6812.

S. Lee, C. A. Randall and Z. K. Liu "Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO3" J. Am. Ceram. Soc.,, v.92, 2009, p.222.

Y. Wang, J. J. Wang, H. Zhang, V. R. Manga, S. L. Shang, L. Q. Chen and Z. K. Liu "A first-principles approach to finite temperature elastic constants" J. Phys.-Condes. Matter, v.22, 2010, p..

D. Kim, S. L. Shang and Z. K. Liu "Effects of alloying elements on elastic properties of Ni by firstprinciples calculations" Comput. Mater. Sci., v.47, 2009, p.254.

W. Xiong, Y. Kong, Y. Du, Z. K. Liu, M. Selleby and W. H. Sun "Thermodynamic investigation of the galvanizing systems, I: Refinement of the thermodynamic description for the Fe-Zn system" CALPHAD, v.33, 2009, p.433.

T. Heo, L. Zhang, Q. Du, and L.Q.Chen "Incorporating diffuse-interface nuclei in phase-field simulations" Scripta Materialia, v.63, 2010, p.8.

H. Zhang, S. L. Shang, J. E. Saal, A. Saengdeejing, Y. Wang, L. Q. Chen and Z. K. Liu "Enthalpies of formation of magnesium compounds from first-principles calculations,"" Enthalpies of formation of magnesium compounds from first-principles calculations,", v.17, 2009, p.878.

8. Y. Wang, J. E. Saal, Z. G. Mei, P. P. Wu, J. J. Wang, S. L. Shang, Z. K. Liu and L. Q. Chen "A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3" Applied Physics Letters, v.97, 2010, p.162907.

J. Wang, L. C. Zhou, Y. Kong, Y. Du, Z. K. Liu, S. L. Shang, Y. F. Ouyang, J. Wang, L. J. Zhang and J. C. Wang "First-principles study of binary special quasirandom structures for the Al-Cu, Al- Si, Cu-Si, and Mg-Si systems" CALPHAD, v.33, 2009, p.769.

S. L. Shang, J. E. Saal, Z. G. Mei, Y. Wang and Z. K. Liu "Magnetic thermodynamics of fcc Ni from first-principles partition function approach" J. Appl. Phys., v.108, 2010, p..

J. C. Wang, Y. Du, H. H. Xu, L. X. Sun and Z. K. Liu "Diffusion of hydrogen vacancy in Na3AlH6" Appl. Phys. Lett., v.95, 2009, p..

S. L. Shang, G. Sheng, Y. Wang, L. Q. Chen and Z. K. Liu "Elastic properties of cubic and rhombohedral BiFeO3 from first-principles calculations" Phys. Rev. B, v.80, 2009, p.052102.

Y. Wang, J. J. Wang, W. Y. Wang, Z. G. Mei, S. L. Shang, L. Q. Chen and Z. K. Liu, "A mixed-space approach to first-principles calculations of phonon frequencies for polar materials" J. Phys.-Condes. Matter, v.22, 2010, p.202201.

Y. Wang, L. G. Hector, H. Zhang, S. L. Shang, L. Qchen and Z. K. Liu "A thermodynamic framework for a system with itinerant-electron magnetism" J. Phys.-Condes. Matter, v.21, 2009, p.326003.

S. L. Shang, L. G. Hector, Y. Wang, H. Zhang and Z. K. Liu "First-principles study of elastic and phonon properties of the heavy fermion compound CeMg" J. Phys.-Condes. Matter, v.21, 2009, p.246001.

J. Preussner, S. Prins, R. Volkl, Z. K. Liu and U. Glatzel "Determination of phases in the system chromium-platinum (Cr-Pt) and thermodynamic calculations" Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process., v.510-11, 2009, p.322.

Z. G. Mei, S. L. Shang, Y. Wang and Z. K. Liu "Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin" Phys. Rev., v.79, 2009, p.134102.

Z. G. Mei, S. L. Shang, Y. Wang and Z. K. Liu "First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3" J. Phys.-Condes. Matter, v.22, 2010, p.295404.

Z. G. Mei, S. L. Shang, Y. Wang and Z. K. Liu "Density-functional study of the thermodynamic properties and the pressure-temperature phase diagram of Ti" Phys. Rev. B, v.80, 2009, p.104116.

M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen and Z. K. Liu "3d transition metal impurities in aluminum: A first-principles study" Phys. Rev. B, v.80, 2009, p.184111.

Wang, , J., Xiao, P., Zhou, M., Wang, Z.R., and Ke, F.J. "Wurtzite-to-Tetragonal Structure Phase Transformation and Size Effect in ZnO Nanorods" Journal of Applied Physics, v.107, 2010, p.023512.

S. Ganeshan, S. L. Shang, H. Zhang, Y. Wang, M. Mantina and Z. K. Liu "Elastic constants of binary Mg compounds from first-principles calculations" Intermetallics, v.17, 2009, p.313.

Xiao, P., Wang, X., Wang, J., Ke, F.J., Zhou, M., and Bai, Y.L. "Surface Transformation and Inversion Domain Boundaries in Gallium Nitride Nanorods" Applied Physics Letters, v.95, 2009, p.211907.

Alley, E.S. and Neu, R.W., "Microstructure-sensitive Modeling of Rolling Contact Fatigue" International Journal of Fatigue, v.32, 2010, p.841.

Przybyla, C.P. and McDowell, D.L., "Microstructure-Sensitive Extreme Value Probabilities for High Cycle Fatigue of Ni-Base Superalloy IN100" International Journal of Plasticity, v.26 No., 2010, p.372.

Alley, E.S., Sawamiphakdi, K., Anderson, P.I., and Neu, R.W. "Modeling the Influence of Microstructure in Rolling Contact Fatigue" Journal of ASTM International, v.7 No. 2, 2010, p..

M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du and L. Q. Chen "A Fourier Spectral Moving Mesh Method for the Cahn-Hilliard Equation with Elasticity" Commun. Comput. Phys, v.5, 2009, p.582.

J. H. Lee, X. Ke, R. Misra, J. F. Ihlefeld, X. S. Xu, Z. G. Mei, T. Heeg, M. Roeckerath, J. Schubert, Z. K. Liu, J. L. Musfeldt, P. Schiffer and D. G. Schlom "Adsorption-controlled growth of BiMnO3 films by molecular-beam epitaxy" Applied Physics Letters, v.96, 2010, p.262905.

Przybyla, C.P. and McDowell, D.L.,â?? "Simulated Microstructure-Sensitive Extreme Value Probabilities for High Cycle Fatigue of Duplex Ti-6Al-4V" International Journal of Plasticity, Special Issue in Honor or Nobutada Ohno, v.27 No., 2011, p.1871.

Przybyla, C., Prasannavenkatesan, R., Salajegheh, N. and McDowell, D.L "Microstructure-Sensitive Modeling of High Cycle Fatigue" International Journal of Fatigue, Special issue on Fatigue of Materials: Competing Failure Modes and Variability in Fatigue Life, ed, v.32, 2010, p.512.

L. Zhang, L.Q. Chen and Q. Du "Phase field simulation of the critical nuclei morphology in solid state phase transitions" J. Scientific Computing, v.37, 2008, p.347.

L. Zhang, L.Q. Chen and Q. Du "Diffuse-interface description of strain-dominated morphology of critical nuclei in phase transformations" Acta Materialia, v.56 No 1, 2008, p.3568.

Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu "Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin" Phys. Rev. B.,, v.79, 2009, p.134102.

C. Zacherl, J. Saal, Y. Wang and Z. K. Liu "First-principles calculations and thermodynamic modeling of the Re-Y system with extension to the Ni-Re-Y system" Intermetallics, v.18, 2010, p.2412.

S. Lee, C. A. Randall and Z. K. Liu "Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part II Defect Modeling under Low Oxygen Partial Pressure Conditions" J. Am. Ceram. Soc.,, v.91, 2008, p.1753.

K. Chang, W. Feng and L .Q. Chen "Effect Of Second Phase Particle Morphology On Grain Growth Kinetics" Acta Mate., v.57, 2009, p..

H. Z. Fang, X. Hui, G. L. Chen and Z. K. Liu "Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass" Appl. Phys. Lett, v.94, 2009, p.091904.

S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano "Solution-based thermodynamic modeling of the Ni-Ta and Ni-Mo-Ta systems using first-principle calculations" CALPHAD, v.33, 2009, p.631.

Y. Wang, L. Q. Chen, Z. K. Liu and S. N. Mathaudhu "First-principles calculations of twin-boundary and stacking-fault energies in magnesium" Scr. Mater., v.62, 2012, p.646.

M. Mantina, L. Q. Chen, and Z. K. Liu "Predicting Diffusion Coefficients from First-principles via Eyringâ??s Reaction Rate Theory" Defect and Diffusion Forum, v.294, 2009, p.1.

K. Chang, W. Feng and L .Q. Chen "Effect Of Second Phase Particle Morphology On Grain Growth Kinetics" Acta Mate., v.57, 2009, p..


Project Outcomes Report

Disclaimer

This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.

CCMD PROJECT OUTCOMES REPORT – PHASE I

The Center for Computational Materials Design (CCMD), a collaborative effort between The Pennsylvania State University (Penn State) and the Georgia Institute of Technology (Georgia Tech), is a National Science Foundation (NSF) Industry/University Cooperative Research Center (I/UCRC), established in 2005.  Catalyzed by an investment from the NSF providing support for administrative infrastructure and Center development, the CCMD research activities are primarily supported by the Center members.  Penn State and Georgia Tech provides considerable overhead reduction on CCMD research projects to provide further substantial leveraging of member dues.  Research initiatives are developed jointly between CCMD faculty and the Member Advisory Board (MAB) consisting of active CCMD members.  The MAB assists in providing guidance to the Center, giving feedback on current projects, and directly participating in research projects in both mentoring and collaborative roles.

The CCMD fosters long-term partnerships with industry and government laboratories to develop the emerging technology of materials design.  Material design is a new paradigm in which the usual route of selecting existing materials for applications, including prototype design and testing, is replaced or enhanced by concurrent design of material and applications.  Hence, the material is part of the system, with its own design degrees of freedom.  Additional ramifications of this technology include accelerated insertion of new materials, virtual manufacturing/processing, enhanced capabilities of existing materials, and tailoring of multifunctional materials for specific applications.

The vision of the CCMD is to be the premier collaborative entity in computational materials design among U.S. universities, industries and government laboratories.  The mission is to educate the next generation of scientists and engineers with a broad, industrially relevant perspective on engineering research and practice, preparing them to contribute in the emerging field of materials design.  In this regard, the member organizations realize direct benefit from the results of the research projects as well as mentoring students who are uniquely suited to implement computational materials design tools in practice.  Between 2005 and 2012, 36 undergraduate students, graduate students, and post doctoral fellows have participated in CCMD research projects.  Three graduate students earned MS degrees and thirteen graduate students received PhD degrees.  The MS students and six of the PhD students’ theses were supported by the CCMD. 

Industrially relevant CCMD research projects performed by Penn State and Georgia Tech graduate students and post doctoral fellows, advised by faculty, have made major contributions to the field.  Over 80 CCMD related manuscripts have been published in peer-reviewed journals, one book has been printed and several chapters of one-time publications.  Seventeen symposia were organized by CCMD faculty in a range of professional society meetings and over 160 presentations were delivered based on the Center’s activities.  Several new courses, positively influenced by CCMD and developed by Center faculty, are offered at Penn State and Georgia Tech.  The new curricula breadth spans undergraduate and graduate courses in materials science and engineering majors and computational science minors.

CCMD members have signed multiple software licensing agreements as a product of research projects which they mentored.  Other members have also benefited from mentoring CCMD graduate students.  Success stories generated by two members, the United States Air Force Research Laboratory (AFRL) and The Timken Comp...

For specific questions or comments about this information including the NSF Project Outcomes Report, contact us.