TMC: Theory, Modeling, and Computation
The sophistication of modeling and simulation will be enhanced not only by the wealth of data available from MaRIE, but also by the increased computational capacity made possible by the advent of extreme (e.g. exascale) computing. This will allow novel calculational methods for solving equations, as well as large-scale and time-accelerated atomistic simulations approaching microns in size and milliseconds in time, and electronic structure calculations on unit cells as large as several thousand atoms.
Complementing this approach will be inference and sensitivity analyses for estimating statistical fluctuations in microstructural properties, quantifying uncertainties in prediction, tools for the analysis and imaging of scattering and real space data, and the effective use of co-designed high-performance computing resources, all of which will greatly increase resolution and predictive power.
Ultimately, our goal is a coupled, adaptive strategy in which methods at certain scales modify, and are in turn modified by, those at other scales. The process, if carried out self-consistently and combined with uncertainty analysis, provides a road map towards materials prediction with quantifiable variabilities and uncertainties.
A framework to describe the competing states of matter that MaRIE will probe is provided by considering them to result from a "rugged free-energy landscape" that depends on the various order parameter fields associated with the heterogeneities. Consequently, prediction and control will follow from manipulating this energy landscape with external fields such as chemical concentration, stress, and electric, optical or magnetic fields, to optimize a given state for a desired response or functionality.
Characterizing and parameterizing such landscapes and exploring the associated nonequilibrium and nonadiabatic behavior are at the heart of MaRIE. For example, through MaRIE we will control the strain rate at which dislocation plasticity or twinning deformation mode is preferred, exploit interfacial properties of alloys that optimize radiation tolerance, and design entirely new classes of materials, such as lead-free megawattzoelectrics, by effecting and exploiting small energy barriers to yield large polarization.