Progress of Physics-based Mean-field Modeling and Simulation of Steel

The progress of mean-field modeling and simulation in steel is presented. In the modeling, the focus is put on the development and application of a physical modeling base, including Calphad, diffusion assessment, nucleation and growth of precipitates, and dislocation dynamics. This leads to an improved prediction of the materials response after different thermo-mechanical treatments in terms of microstructure evolution and mechanical properties. The presented case studies represent the success of the integrated computational materials engineering approach.

Monte Carlo-discrete dislocation dynamics: A technique for studying the formation and evolution of dislocation structures

A novel Monte Carlo (MC) based solver for discrete dislocation dynamics (DDD) has been developed, by which dislocation lines are inserted to the system in succession subject to a user-defined acceptance criterion. Utilizing this solver, dislocation structure evolution can be examined in a controlled fashion that is not possible using conventional DDD methods. The outcomes of the MC-DDD simulations establish for the first time that dislocation wall structures can adopt a characteristic width that naturally arises from elastic interactions within the network. This characteristic width does not alter as additional dislocation lines are inserted and the density in the wall increases, meaning it is independent of the mean dislocation spacing. However, the wall width is influenced by the acceptance criterion used during MC steps; the wall gets thinner as the interactions within the wall become more attractive. Finally, we demonstrate that algorithmic aspects of MC-DDD simulations can provide insights into structure evolution. Overall, this new MC-DDD technique will allow systematic studies of dislocation structures, providing unprecedented insight into the underlying mechanics.

Dislocation evolution during additive manufacturing of tungsten

Additive manufacturing (AM) frequently encounters part quality issues such as geometrical inaccuracy, cracking, warping, etc. This is associated with its unique thermal and mechanical cycling during AM, as well as the material properties. Although many efforts have been spent on this problem, the underlying dislocation evolution mechanism during AM is still largely unknown, despite its essential role in the deformation and cracking behavior during AM and the properties of as-fabricated parts. In this work, a coupling method of three-dimensional dislocation dynamics and finite element method is established to disclose the mechanisms and features of dislocations during AM. Tungsten (W) is chosen as the investigated material due to its wide application. The internal thermal activated nature of dislocation mobility in W is taken into account. The correlations between the combined thermal and mechanical cycles and dislocation evolutions are disclosed. The effect of adding alloying element Ta in W is discussed from the perspectives of tuning dislocation mobility and introducing nanoparticles, which helps to understand why higher dislocation density and fewer microcracks are observed when adding Ta. The current work sheds new light on the long-standing debating of dislocation origin and evolutions in the AM field.

FFT based approaches in micromechanics: fundamentals, methods and applications

FFT methods have become a fundamental tool in computational micromechanics since they were first proposed in 1994 by H. Moulinec and P. Suquet for the homogenization of composites. From that moment on many dierent approaches have been proposed for a more accurate and efficient resolution of the non- linear homogenization problem. Furthermore, the method has been pushed beyond its original purpose and has been adapted to many other problems including continuum and discrete dislocation dynamics, multi-scale modeling or homogenization of coupled problems as fracture or multiphysical problems. In this paper, a comprehensive review of FFT approaches for micromechanical simulations will be made, covering the basic mathematical aspects and a complete description of a selection of approaches which includes the original basic scheme, polarization based methods, Krylov approaches, Fourier-Galerkin and displacement-based methods. The paper will present then the most relevant applications of the method in homogenization of composites, polycrystals or porous materials including the simulation of damage and fracture. It will also include an insight into synergies with experiments or its extension towards dislocation dynamics, multi-physics and multi-scale problems. Finally, the paper will analyze the current limitations of the method and try to analyze the future of the application of FFT approaches in micromechanics.

Dislocation Topological Evolution and Energy Analysis in Misfit Hardening of Spherical Precipitate by the Parametric Dislocation Dynamics Simulation

Interaction of a single dislocation line and a misfit spherical precipitate has been simulated by the Parametric Dislocation Dynamics (PDD) method in this research. The internal stress inside the precipitate is deduced from Eshelby’s inclusion theory, the stress of the dislocation line and outside the precipitate is calculated by Green’s function. The influence of different relative heights of the primary slip plane on dislocation evolution is investigated, while the cross-slip mechanism and annihilation reaction are considered. The simulation results show three kinds of dislocation topological evolution: loop-forming (Orowan loop or prismatic loop), helix-forming, and gradual unpinning. The dislocation nodal force and the velocity vectors are visualized to study dislocation motion tendency. According to the stress–strain curve and the energy curves associated with the dislocation motion, the pinning stress level is strongly influenced by the topological change of dislocation as well as the relative heights of the primary slip plane.