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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 B-4: Ab Initio Scaling Laws for the Formation Energy of Interstitial Defect Clusters in Body-centered-cubic Metals
Author(s) Mihai-Cosmin Marinica
On-Site Speaker (Planned) Mihai-Cosmin Marinica
Abstract Scope The size limitation of ab initio calculations impedes first principles simulations of crystal defects at nanometer sizes. We have developed an ab initio-accuracy model to predict formation energies of defect clusters with various geometries and sizes which combines the discrete nature of energetics of interstitial clusters and continuum elasticity. The present discrete-continuum model is then applied to interstitial dislocation loops with <100> and 1/2<111> Burgers vectors, and to C15 clusters in body-centered-cubic crystals Fe, W and V, to determine their relative stabilities as a function of size. Further, the formation energies predicted by the discrete-continuum model can be used in multi-scale techniques including kinetic Monte Carlo simulations and cluster dynamics or dislocation dynamics studies. Moreover, the present energetic model can be adapted in order to address the free energy landscape of defects in body-centered-cubic metals up to the melting temperature.
Proceedings Inclusion? Undecided

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B-1: Error Reduction in Cross-Sectional Measurements of Materials from Imaged Grayscale Volumes
B-2: Fidelity in Gas Dynamics Simulations
B-3: Numerical Simulation of Ultrasonic Propagation in Calcium Ferrite Melt
B-4: Ab Initio Scaling Laws for the Formation Energy of Interstitial Defect Clusters in Body-centered-cubic Metals
B-5: Coupled Elasto-plastic Self-consistent and Finite Element Crystal Plasticity Modeling: Applications to Sheet Metal Forming Processes
B-6: Finite Element Prediction of Single Particle Cold Spray Impact
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