Our group focuses on understanding materials evolution under extreme conditions using multiscale computational modeling. Formulating theoretical models of materials behavior under a variety of far-from-equilibrium conditions, e.g. shock-loading, very fast deformation rates, high dose and dose rate irradiation, ultrafast heating, etc., requires a deep understanding of a wide range of physical processes. This multidisciplinary nature of multiscale materials modeling endows students working on these projects with a broad knowledge base across many scientific disciplines. We develop efficient computational techniques to implement these materials models, taking advantage of large-scale parallel computing capabilities. At every possible scale, our simulations are benchmarked against and validated with experimental data to build confidence in the models. Specific areas of interest: are microstructural evolution and mechanical property degradation in fusion materials, simulations of plastic deformation in alloys, simulations of thermodynamics and phase transformations in functional materials, strength in nanostructured crystals, and simulations of irradiation damage in a variety of situations. The overarching goal of our work is to influence materials synthesis and design by understanding their internal evolution under prescribed conditions.

1. Y. Morris Wang, Frederic Sansoz, Thomas LaGrange, Ryan T. Ott, Jaime Marian, Troy W. Barbee Jr. and Alex V. Hamza, “Defective twin boundaries in nanotwinned metals”, Nature Materials 12 (2013) 697.
2. N. Barton, A. Arsenlis, and J. Marian, “Polycrystal Plasticity Model of Strain Localization in Irradiated Iron”, Journal of the Mechanics and Physics of Solids 61 (2013) 341-351.
3. A. Arsenlis, M. Rhee, G. Hommes, R. Cook and J. Marian, “A dislocation dynamics study of the transition from homogeneous to heterogeneous deformation in irradiated body-centered cubic iron”, Acta Materialia 60 (2012) 3748-3757.
4. J. Marian and V. V. Bulatov, “Stochastic cluster dynamics method for simulations of multi species irradiation damage accumulation, Journal of Nuclear Materials 415 (2011) 84-95.
5. N. Barton, J. V. Bernier, R. Becker, A. Arsenlis, R. Cavallo, J. Marian, M. Rhee, H.-S. Park, B. A Remington, R. T. Olson, “A multi-scale strength model for extreme loading conditions”, Journal of Applied Physics 109 (2011) 073501.
6. E. Martinez, P. R. Monasterio and J. Marian, “Billion-atom Synchronous Parallel Kinetic Monte Carlo Simulations of Critical 3D Ising Systems”, Journal of Computational Physics 230 (2011) 1359-1369.
7. J. Marian, G. Venturini, B. L. Hansen, J. Knap, M. Ortiz and G. H. Campbell, “Finite-Temperature Extension of the Quasicontinuum Method using Langevin Dynamics: Entropy Losses and Analysis of Errors”, Modelling and Simulation in Materials Science and Engineering 18 (2010) 01500317.
8. J. Marian, E. Martinez, H-J. Lee and B. D. Wirth, “Micro/Mesoscale Study of Dislocation-Stacking Fault Tetrahedra in Irradiated Copper”, Journal of Materials Research 24 (2009) 3628-3635.
9. E. Martinez, J. Marian, A. Arsenlis, M. Victoria, J. M. Perlado, “Atomistically-informed dislocation dynamics in fcc crystals”, Journal of the Mechanics and Physics of Solids 56 (2008) 869-895.
10. J. Marian and J. Knap, “Breakdown of self-similar hardening behavior in Au nanopillar microplasticity”, International Journal for Multiscale Computational Engineering 5 (3&4) (2007) 287-294.
11. J. Marian, L. A. Zepeda-Ruiz, N. Couto, E. M. Bringa, G. H. Gilmer, P. C. Stangeby and T. D. Rognlien, “Characterization of sputtering products during graphite exposure to deuterium ions by molecular dynamics”, Journal of Applied Physics 101 (2007) 044506
12. J. Marian and A. Caro, “Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations”, Physical Review B 74 (2006) 024113/1-12.
13. J. Marian, J. Knap and M. Ortiz, “Nanovoid Cavitation by Dislocation Emission in Aluminum”, Physical Review Letters 93 (2004) p. 165503/1-4.
14. J. Marian, W. Cai and V. V. Bulatov, “Dynamic transitions from smooth to rough to twinning in dislocation motion”, Nature Materials 3 (2004) 158-163.
15. J. Marian, B. D. Wirth and J. M. Perlado, “Mechanism of Formation and Growth of <100> Interstitial Loops in Ferritic Materials”, Physical Review Letters 88 (2002) 255507/1-4

• Winner of DOE’s Early Career Award (2012)
• Finalist of the Metropolis Prize for best thesis in computational physics (2003)