Development of ab-initio multibody energy expansions for the design of metallic materials with extremal properties

Computational design of new materials relies on accurate descriptions of interatomic potentials. Such potentials can be realized within the Multi-Body Expansion (MBE) framework, where the expansions constructed using ab-initio calculations offer a generalized potential that can be used to describe energetics, since energies can be conceived as summations of the small cluster contributions. Furthermore, MBE technique focus on positional degrees of freedom, thus, it would eliminate a significant amount of expensive and time consuming energy minimization required to search for stable phase structures. However, in practice, obtaining the N-body (N>2) potentials is quite a challenging problem and this has been the focus of our work. (a) Papers published in peer-reviewed journals (N/A for none) V. Sundararaghavan and N. Zabaras, "Many-body expansions for computing stable structures of multi-atom systems", Physical Review B, Vol. 77 (6), pp. 064101-1--064101-10, 2008. V. Sundararaghavan and N. Zabaras, "A multilength scale continuum sensitivity analysis for the control of texture-dependent properties in deformation processing", International Journal of Plasticity, Vol. 24, pp. 1581-1605, 2008 B. Kouchmeshky and N. Zabaras, "Modeling the response of HCP polycrystals deforming by slip and twinning using a finite element representation of the orientation space", Computational Materials Science, Vol. 45, Issue 4, pp. 1043--1051, 2009 V. Sundararaghavan and N. Zabaras, "A statistical learning approach for the design of polycrystalline materials", Statistical Analysis and Data Mining, Vol. 1, Issue 5, pp. 306--321, 2009 (invited paper for the special issue on `Materials Informatics: Data-Driven Discovery in Materials Science', Krishna Rajan and Patricio Mendez, edts.) B. Kouchmeshky and N. Zabaras, "The effect of multiple sources of uncertainty on the convex hull of material properties", Computational Materials Science, Volume 47, Issue 2, pp. 342--352, 2009 B. Kouchmeshky and N. Zabaras, "Microstructure model reduction and uncertainty quantification in multiscale deformation processes", Computational Materias Science, Vol. 48, Issue 2, pp. 213--227, 2010 Zheng Li, Bin Wen and N. Zabaras, "Computing mechanical response variability of polycrystalline microstructures through dimensionality reduction techniques", Computational Materials Science, 49 (2010) 568-581 List of papers submitted or published that acknowledge ARO support during this reporting period. List the papers, including journal references, in the following categories: (b) Papers published in non-peer-reviewed journals or in conference proceedings (N/A for none) 7.00 Number of Papers published in peer-reviewed journals: Number of Papers published in non peer-reviewed journals: (c) Presentations 0.00 Number of Presentations: 0.00 Non Peer-Reviewed Conference Proceeding publications (other than abstracts): Number of Non Peer-Reviewed Conference Proceeding publications (other than abstracts): 0 Peer-Reviewed Conference Proceeding publications (other than abstracts): B. Ganapathysubramanian and N. Zabaras, "Multibody expansions: An ab initio based transferable potential for computational thermodynamics", presented at the `Computational thermodynamics and kinetics' symposium in the 2008 TMS Annual Meeting & Exhibition, (Y. Wang, L.-Q. Chen, J. J. Hoyt, Y. U. Wang, organizers), New Orleans, Louisiana, March 9-13, 2008 Baskar Ganapathysubramanian and Nicholas Zabaras, "Characterizing adsorption on metallic surfaces: effect of composition", presented at the `Computational Thermodynamics and Kinetics' symposium (Long Qing Chen, Yunzhi Wang, Pascal Bellon, Yongmei Jin, organizers) at the 2009 TMS Annual Meeting & Exhibition, San Francisco, CA, February 15-19. 2009 B. Kouchmeshky and N. Zabaras, "A simple non-hardening rate-independent constitutive model for HCP polycrystals deforming by slip and twinning", presented at the `Deformation Twinning: Formation Mechanisms and Effects on Material Plasticity: Experiments and Modeling' in the 2008 TMS Annual Meeting & Exhibition, (G. T. Gray, S. Mahajan, E. K. Cerreta, organizers), New Orleans, Louisiana, March 9-13, 2008 Wei Li and N. Zabaras, "Finite element modeling of the deformation of 3D polycrystals including the effect of grain size distribution", presented at the `3-Dimensional Materials Science' symposium in the 2008 TMS Annual Meeting & Exhibition, (M. D. Uchic, E. M. Taleff, A. C. Lewis, J. P. Simmons, M. J. DeGraef, organizers), New Orleans, Louisiana, March 9-13, 2008 B. Kouchmeshky and N. Zabaras, "A microstructure-sensitive design approach for controlling properties of HCP materials", presented at the `9th Global Innovations Symposium: Trends in Integrated Computational Materials Engineering for Materials Processing and Manufacturing' symposium in the 2008 TMS Annual Meeting & Exhibition, (C. C. Battaile, A. Misra, J.A. Hines. J. W. Sears, organizers), New Orleans, Louisiana, March 9-13, 2008 B. Kouchmeshky and N. Zabaras, "Advances on multiscale design of deformation processes for the control of material properties", presented at the `Materials Processing Fundamentals' symposium (Prince N. Anyalebechi, organizer) at the 2009 TMS Annual Meeting & Exhibition, San Francisco, CA, February 15-19. 2009 N. Zabaras and B. Kouchmeshky, "Modeling uncertainty propagation in deformation processes", presented at the `General Abstracts: Materials Processing and Manufacturing Division' symposium (Thomas R. Bieler, Neville R. Moody, organizers) at the 2009 TMS Annual Meeting & Exhibition, San Francisco, CA, February 15-19. 2009 Babak Kouchmeshky and Nicholas Zabaras, "Uncertainty quantification in multiscale deformation processes", presented at the `Stochastic material models' symposium (Sharif Rahman et al., organizers) at the 10th U.S. National Congress in Computational Mechanics, Columbus, OH, July 16-19, 2009 Zheng Li and Nicholas Zabaras, "Low-dimensional models for microstructure representation: A data-driven approach", presented at the `Stochastic material models' symposium (Sharif Rahman et al., organizers) at the 10th U.S. National Congress in Computational Mechanics, Columbus, OH, July 16-19, 2009 Bin Wen and Nicholas Zabaras, "Grain-size effect in 3D polycrystalline microstructure including texture evolution", presented at the `Modeling issues and computational methodologies of virtual polycrystals' symposium (P. Dawson et al., organizers) at the 10th U.S. National Congress in Computational Mechanics, Columbus, OH, July 16-19, 2009 Bin Wen, Zheng Li and N. Zabaras, "Thermal response variability of random polycrystalline microstructures", Communications in Computational Physics, submitted. Ilias Bilionis and N. Zabaras, "Multi Body Expansion Using Sparse, Permutation Invariant and Bayesian Estimation of Potential Energy Surfaces", Physical Reviews B, submitted. (d) Manuscripts Number of Peer-Reviewed Conference Proceeding publications (other than abstracts): 10 Number of Manuscripts: 2.00