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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Methods and Experimental Approaches for Uncertainty Quantification and Propagation, Model Validation, and Stochastic Predictions
Presentation Title Peierls Barrier in Ta-W Alloys: Estimating Aleatory Variability
Author(s) Stephen M. Foiles
On-Site Speaker (Planned) Stephen M. Foiles
Abstract Scope The deformation of body-centered-cubic (BCC) metals depends strongly on the motion of screw dislocations. Due to lattice resistance, the Peierls barrier, screw dislocation motion is thermally activated leading to temperature and rate dependent flow. Thus, the Peierls barrier is an important consideration in alloy design. The most common first-principles computational approach to predict this dependence invokes the virtual crystal approximation which treats all atoms as equivalent and focuses on the changes in bonding due to alloying but does not account for the detailed local distribution of substitutional atoms. Here we employ density functional theory calculations for the case of W additions in Ta to develop a model for the interaction of substitutional atoms with screw dislocations and the modification of the local barriers due to the substitutional atom. This model is then used to estimate the local variability in the Peierls barrier due to the stochastic distribution of substitutional atoms.
Proceedings Inclusion? Undecided

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