Publications and Products Beyond CCMD Projects

  • S. L. Shang, W. Y. Wang, Y. Wang, Y. Du, J. X. Zhang, A. D. Patel, and Z. K. Liu, "Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation," J. Phys.: Condens. Matter, 24, (2012) 155402.
  • Fromm, B.S., Chang, K., McDowell, D.L., Chen, L-Q., and Garmestani, H., "Linking Phase Field and Finite Element Modeling for Structure-Property Relations of a Ni-Base Superalloy," Acta Materialia, 2012, to appear.
  • T. W. Heo, S. Bhattacharyya, and L. Q. Chen, "A phase field study of strain energy effects on solute-grain boundary interactions," Acta Materialia, 59, 7800 (2011).
  • C. P. Przybyla and D. L. McDowell, "Simulated microstructure-sensitive extreme value probabilities for high cycle fatigue of duplex Ti-6Al-4V," International Journal of Plasticity, Special Issue in Honor of Nobutada Ohno, Vol. 27, 2011, pp. 1871-1895.
  • Neu, R.W. and Smith, D.J., "Modeling creep-fatigue deformation of Ni-base superalloys using crystal viscoplasticity," Journal of ASTM International, Vol. 8, No. 5, 2011, Paper ID JAI103674.
  • Przybyla, C.P. and McDowell, D.L.,"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, Vol. 27, No. 12, 2011, pp. 1871-1895.
  • 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. K S. Ravi Chandran et al. Vol. 32, No. 3, 2010, pp. 512-525.
  • 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, Vol. 7, No. 2, 2010. (Paper ID JAI102629 and STP on Eighth International Symposium on Bearing Steels: Developments in Rolling Bearing Steels and Testing, Vancouver, BC, Canada, May 21-22, 2009.)
  • 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, Vol. 26, No. 3, 2010, pp. 372-394.
  • Neu, R.W. and Smith, D.J., "Modeling creep-fatigue deformation of Ni-base superalloys using crystal viscoplasticity," Journal of ASTM International, keynote presentation at ASTM International Symposium on Creep-Fatigue Interactions: Test Methods and Models, San Antonio, TX, November 17-19, 2010, submitted for publication, December 2010.
  • K. G. Wang, X. Ding, K. Chang and L. Q. Chen, "Phase-field simulation of phase coarsening at ultrahigh volume fractions" J. Appl. Phys. 2010, 107.
  • T. Heo, L. Zhang, Q. Du, and L.Q.Chen, "Incorporating diffuse-interface nuclei in phase-field simulations", Scripta Materialia, 63, 8 (2010).
  • 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., 229, 6574-6584, 2010.
  • 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., Vol.108, 2010.
  • 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, Vol.22, 2010.
  • 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, 107, 023512, 2010.
  • 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, Vol.18, 2010, 2412-2418.
  • 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., Vol.108, 2010.
  • 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, Vol.97, 2010, 162907
  • Alley, E.S. and Neu, R.W., "Microstructure-sensitive Modeling of Rolling Contact Fatigue," International Journal of Fatigue, Vol. 32, 2010, pp. 841-850.
  • 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, Vol.96, 2010, 262905.
  • 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., Vol.63, 2010, 686-691.
  • 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, Vol.35, 2010, 6812-6821.
  • 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., Vol.48, 2010, 813-826.
  • 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, Vol. 18, No. 1, 2010, 015002.
  • 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, Vol. 41, No. 2, 2010, pp. 356-363.
  • Alley, E.S. and Neu, R.W., "Microstructure-sensitive Modeling of Rolling Contact Fatigue," International Journal of Fatigue, Vol. 32, 2010, pp. 841-850.
  • Zhang, M., Bridier, F., Villechaise, P., Mendez, J., and McDowell, D.L., "Simulation of Slip Band Evolution in Duplex Ti-6Al-4V," Acta Materialia, Vol.. 58, 2010, pp. 1087-1096.
  • 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 - Experiments and Macroscale Constitutive Modeling," Mechanics of Materials, Vol. 42, 2010, pp. 304-314.
  • 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 - Mesoscale Modeling and Simulation," Mechanics of Materials, Vol. 42, 2010, pp. 315-325.
  • 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, Vol. 42, 2010, pp. 405-416.
  • 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, Vol. 32, No. 8, 2010, pp. 1378-1388.
  • McDowell, D.L. and Dunne, F.P.E., "Microstructure-Sensitive Computational Modeling of Fatigue Crack Formation," International Journal of Fatigue, Special Issue on Emerging Frontiers in Fatigue, Vol. 32, No. 9, 2010, pp. 1521-1542.
  • McDowell, D.L., "A Perspective on Trends in Multiscale Plasticity," International Journal of Plasticity, special issue in honor of David L. McDowell, Vol. 26, No. 9, 2010, pp. 1280-1309.
  • Austin, R.A. and McDowell, D.L., "A Viscoplastic Constitutive Model for Polycrystalline fcc Metals at Very High Rates of Deformation," International of Plasticity, Vol. 27, No. 1, 2011, pp. 1-24.
  • 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, Vol. 132, 2010, 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, Vol. 26, No. 8, 2010, pp. 1248-1275.
  • 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, Vol.22, 2010, 295404.
  • T. Heo, L.Zhang, Q. Du, and L. Q. Chen, "Incorporating diffuse-interface nuclei in phase-field simulations", Scripta Materialia, 63, 2010, 8
  • 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, Vol.22, 2010, 202201.
  • 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., Vol.62, 2010, 646-649. (2012)
  • H. Z. Fang, X. Hui, G. L. Chen and Z. K. Liu, "Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass," Appl. Phys. Lett., Vol.94, 2009, 091904.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., Vol.5, 2009,582-599.
  • 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, Vol. 7, No. 2, 2010, Paper ID JAI102629 and STP on Eighth International Symposium on Bearing Steels: Developments in Rolling Bearing Steels and Testing, Vancouver, BC, Canada, May 21-22, 2009.
  • 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, 95, 211907, 2009.
  • Guo, X., Liang, W., and Zhou, M., Mechanism for the pseudoelastic behavior of FCC shape memory nanowires, Experimental Mechanics, 49, 183-190, 2009.
  • Kumar, R.S. and McDowell, D.L., "Multifunctional Design of Two-Dimensional Cellular Materials with Tailored Mesostructure," International Journal of Solids and Structures, Vol. 46, 2009, pp. 2871-2885.
  • Zhang, M., Neu, R.W. and McDowell, D.L., "Microstructure-Sensitive Modeling: Application to Fretting Contacts," International Journal of Fatigue, Volume 31, Issues 8-9, August-September 2009, Pages 1397-1406
  • 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, Vol. 131, No. 4, 2009, pp. 0412041-0412049.
  • 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, Vol.17, 2009, 313-318.
  • 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., Vol.57, 2009, 3876-3884.
  • A. Garay, G. Trapaga, Z. K. Liu and R. Arroyave, "Thermodynamic modeling of the Si-Sr system," CALPHAD, Vol.33, 2009, 550-556.
  • 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, Vol.33, 2009, 124-135.
  • 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., Vol.57, 2009, 376-391.
  • D. Kim, S. L. Shang and Z. K. Liu, "Effects of alloying elements on elastic properties of Ni by firstprinciples calculations," Comput. Mater. Sci., Vol.47, 2009, 254-260.
  • S. Lee, C. A. Randall and Z. K. Liu, "Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO3," J. Am. Ceram. Soc., Vol.92, 2009, 222-228.
  • 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., Vol.105, 2009, 093519.
  • 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, Vol.56, 2009,1528-1533.
  • Z. K. Liu, "A Materials Research Paradigm Driven by Computation," JOM, Vol.61, 2009, 18-20.
  • Z. K. Liu, "First-Principles Calculations and CALPHAD Modeling of Thermodynamics," J. PhaseEquilib. Diffus., Vol.30, 2009, 517-534.
  • M. Mantina, Y. Wang, L. Q. Chen, Z. K. Liu and C. Wolverton, "First principles impurity diffusion coefficients," Acta Mater., Vol.57, 2009, 4102-4108.
  • 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, Vol.80, 2009, 184111.
  • 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, Vol.79, 2009, 134102.
  • 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, Vol.80, 2009, 104116.
  • 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., Vol.510-11, 2009, 322-327.
  • 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, Vol.21, 2009, 246001.
  • 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, Vol.80, 2009, 052102.
  • 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, Vol.21, 2009, 326003.
  • J. C. Wang, Y. Du, H. H. Xu, L. X. Sun and Z. K. Liu, "Diffusion of hydrogen vacancy in Na3AlH6," Appl. Phys. Lett., Vol.95, 2009.
  • 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, Vol.33, 2009, 769-773.
  • 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, Vol.33, 2009, 433-440.
  • 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," Intermetallics, Vol.17, 2009, 878-885.
  • 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, Vol.33, 2009, 631-641.
  • M. Mantina, L. Q. Chen, and Z. K. Liu, "Predicting Diffusion Coefficients from First-principles via Eyring's Reaction Rate Theory", Defect and Diffusion Forum, Vol. 294 (2009) pp 1-13.
  • S. Bhattacharyya, T. Heo, K. Chang and L. Q. Chen, "Phase field model of elastic inhomogeneity in polycrystals" submitted to Scrip Mate
  • K. Chang, W. Feng and L .Q. Chen, "Effect Of Second Phase Particle Morphology On Grain Growth Kinetics" Acta Mate. 2009, 57.
  • S. Lee, G. A. Rossetti, Z. K. Liu, and C. A. Randall, "Evaluation of Landau coefficients and intrinsic ferroelectric properties in nonstoichiometric perovskite oxide Ba1-xTi1-yO3-x-2y", J. Appl. Phys., Vol.105, 2009, 093519.
  • 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., 79,2009, 134102.
  • 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., Vol. 91, 2008, 1753-1761.
  • L. Zhang, L.Q. Chen and Q. Du, Phase field simulation of the critical nuclei morphology in solid state phase transitions, J. Scientific Computing, 37, pp.347-371, 2008.
  • L. Zhang, L.Q. Chen and Q. Du, Diffuse-interface description of strain-dominated morphology of critical nuclei in phase transformations, Acta Materialia, 56, No14, 2008, pp.3568-3576.
  • McDowell, D.L. and Olson, G.B., "Concurrent Design of Hierarchical Materials and Structures," Scientific Modeling and Simulation (CMNS), Vol. 15, No. 1, 2008, p. 207.-240.
  • 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 Vols. 340-341, 2007, pp. 21-30.
  • McDowell, D.L., "Simulation-Assisted Materials Design for the Concurrent Design of Materials and Products," JOM, Vol. 59, No. 9, 2007, pp. 21-25.