A systematic framework for estimating the uncertainty associated with measurements of finite stretch and orientation of a crystalline lattice using monochromatic X‐ray diffraction is presented. A hierarchical method is implemented, in which uncertainties in the locations of diffraction peaks are communicated to the lattice stretch and rotation parameters by using the classical method of weighted least squares. This enables the uncertainty of the lattice stretch and rotation parameters to be estimated from a single full rotation scan. This method is applied to diffraction data obtained from a ruby single crystal as an idealized case for validation, and an example application is demonstrated by analyzing a strained and plastically deformed polycrystalline titanium alloy, β21S. For the ruby single crystal, it was possible to attain average uncertainties for lattice orientation and strain that were found to be comparable to standard statistical analysis of repeated measurements. For the titanium alloy, a single grain was analyzed, and a precision of 0.03° for lattice orientation and 100–250 × 10−6 for lattice strain components was obtained. The basic framework of the uncertainty analysis is generally applicable, although specific results are unique to monochromatic X‐ray diffraction experiments.

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iTOUGH2 is a simulation-optimization framework for the TOUGH suite of nonisothermal multiphase flow models and related simulators of geophysical, geochemical, and geomechanical processes. After appropriate parameterization of subsurface structures and their properties, iTOUGH2 runs simulations for multiple parameter sets and analyzes the resulting output for parameter estimation through automatic model calibration, local and global sensitivity analyses, data-worth analyses, and uncertainty propagation analyses. Development of iTOUGH2 is driven by scientific challenges and user needs, with new capabilities continually added to both the forward simulator and the optimization framework. This review article provides a summary description of methods and features implemented in iTOUGH2, and discusses the usefulness and † Now at: Finsterle GeoConsulting, 2 limitations of an integrated simulation-optimization workflow in support of the characterization and analysis of complex multiphysics subsurface systems.

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