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Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Verification, Calibration, and Validation Approaches in Modeling the Mechanical Performance of Metallic Materials
Presentation Title Calibration of Dislocation Drag Parameters Utilizing Molecular Dynamics Experiments and Gaussian Process Modelling
Author(s) Liam A. Myhill, Enrique Martinez Saez, Sez Russcher
On-Site Speaker (Planned) Liam A. Myhill
Abstract Scope The multi-scale modelling approach favored by materials scientists requires a great deal of information exchange between various models, and calibration of larger scale models from information gathered at lower length-scales. For continuum dislocation dynamics simulations, critical information related to defect mobility is contained in the mobility function M. The mobility of glissile dislocations is determined by the misorientation angle of the burgers vector, along with elasticity parameters derived from the fourth-order elasticity tensor. Additional information is still required to adequately capture dislocation dynamics, such as the non-singular core size and fitting of the additional line tension parameter. Within the thermally activated regime, where the applied stress is below the critical resolved shear stress, we calibrate the effective drag parameters, core size, and line tension of dislocation dipoles in copper to existing molecular dynamics data via Latin hypercube sampling of continuum dislocation dynamics simulations and gaussian process surrogate modelling.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Computational Materials Science & Engineering, ICME

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