6th World Congress on Integrated Computational Materials Engineering (ICME 2022): Multi-Scale Modeling I
Program Organizers: William Joost; Kester Clarke, Los Alamos National Laboratory; Danielle Cote, Worcester Polytechnic Institute; Javier Llorca, IMDEA Materials Institute & Technical University of Madrid; Heather Murdoch, U.S. Army Research Laboratory; Satyam Sahay, John Deere; Michael Sangid, Purdue University
Tuesday 8:00 AM
April 26, 2022
Room: Regency Ballroom AB
Location: Hyatt Regency Lake Tahoe
Session Chair: Laurent Capolungo, Los Alamos National Laboratory; Sha Liu, IMDEA Materials Institute
8:00 AM Invited
First-Principles Statistical Mechanics to Connect Electronic Structure to Materials Properties at Meso and Macroscopic Scales: Anton Van der Ven1; 1University of California, Santa Barbara
There are many successful phenomenological theories that can describe the equilibrium and non-equilibrium behavior of solids at meso and macroscopic length scales. These include the Cahn-Hilliard and Allen-Cahn theories and their generalizations, commonly referred to as phase-field models. Essential ingredients to a phenomenological theory are materials specific thermodynamic potentials and kinetic coefficients. These quantities are often difficult if not impossible to measure in isolation. An alternative approach is to rely on first-principles statistical mechanics methods to calculate free energies, kinetic transport coefficients and chemo-mechanical constitutive relations. In this talk, I will describe recent advances in first-principles statistical mechanics methods of multicomponent crystals and illustrate how they can be applied to important metallurgical problems, including precipitation in Mg alloys, phase stability in high-entropy refractory alloys, diffusion and order-disorder phenomena in superalloys and oxidation processes of titanium alloys. Recent applications of machine learning in scale bridging will also be reviewed.
8:30 AM
Multiscale Thermal Conductivity Modeling of 3D Woven Composite Thermal Protection System Materials: Brett Bednarcyk1; Trenton Ricks1; Evan Pineda1; Subodh Mital1; Pappu Murthy1; Zhong Hu2; 1NASA Glenn Research Center; 2South Dakota State University
Novel thermal protection systems (TPS) for re-entry and hypersonic vehicles utilize 3D woven composite materials with blended carbon filament tows (yarns) and a phenolic resin matrix. The presence of continuous carbon fibers provides superior stiffness and strength compared to legacy TPS, while the 3D weave pattern provides a great deal of design flexibility for both in-plane and through thickness thermomechanical behavior. However, modeling of 3D woven composites is notoriously complex and numerically intensive. The present investigation utilizes a unique ultra-efficient approach, known as Multiscale Recursive Micromechanics (MsRM), wherein recursive semi-analytical micromechanics methods are employed at various length scales within the composite. The MsRM approach has recently been extended to solve for the effective thermal conductivity as well as the local temperature and thermal flux fields throughout the composite. Presented model results include comparisons to results from the literature and predictions for novel 3D woven TPS.
8:50 AM
Size Effects in Nano-Reinforced Polymers; from Interfacial Interactions to Bulk Properties
: Fahmi Bedoui1; Andres Jaramillo-Botero2; William A. Goddard III2; 1Sorbonne Uiversité - Université de Technologie de Compiègne; 2Materials and Process Simulation Center, CalTech
The effects of nano-particle size on the “macroscopic” mechanical response and the interfacial interaction in the case of model nano-reinforced polymers were investigated by means of molecular dynamics simulations. Different ensembles, based on homogeneous polymer matrices, amorphous silica particles of varying sizes and their binary mixtures were prepared. Binary mixtures were made with two silica nano-particle sizes (3 and 4 nm) embedded in poly(methyl methacrylate) polymeric matrix at constant volume fraction. At a macroscopic level the mechanical response of nano-composites was evaluated through simulated tensile tests. Interfacial interaction between the NPs and the PMMA matrix was qualitatively evaluated through thermodynamic analysis of nano-composite systems on static and stretched conditions. Entropy, free-energy, and internal energy were derived from relatively short molecular dynamics trajectories, using the two-phase thermodynamic method (2-PT). The effect of nano-particles size on the macroscopic response along with the interfacial interaction nano-particle / the surrounding matrix will be discussed.
9:10 AM
Microstructure Evolution During Multi-Stand Hot Rolling: Vitesh Shah1; Cornelis Bos2; Martin Diehl; Franz Roters1; 1Max Planck Institute fuer Eisenforschung; 2Tata Steel Europe
In steel manufacturing, hot rolling is carried out in rolling mills with multiple rolling stands. Here, an approach to model the microstructure evolution during multi-stand hot-rolling is presented which includes Dynamic Recrystallization (DRX) during hot deformation and Meta-Dynamic Recrystallization (MDRX) during the inter-stand times. The deformation history is taken into account for each microstructure evolution step. The simulation of hot-deformation is carried out in the large strain crystal plasticity framework of DAMASK. The recrystallized nuclei detection algorithm implemented in a cellular automata framework, CASIPT , uses the information about the spatial dislocation density distribution and changes in orientation, derived from DAMASK. . The recrystallized/partially recrystallized microstructure needs to be re-introduced into DAMASK whenever a new hot-deformation step has to be carried out (during DRX or at the end of inter-stand annealing). Here, the microstructure generated by the CASIPT is re-introduced into DAMASK with previous deformation history taken into account.
9:30 AM
Fenics-Forming: Phase-Field Modeling of Ductile Fracture with FEniCS: Fabio Di Gioacchino1; Kester Clarke1; John Speer1; 1Colorado School of Mines
By introducing a diffuse crack representation that depends on the critical energy release rate and an intrinsic length scale, phase-field modeling of fracture provides the framework for the formulation of physically-based gradient damage models that can be efficiently implemented in finite element calculations. Here, a phase-field formulation is coupled with plasticity at large strains to model ductile fracture in metals and implemented using the open-source FEniCS finite element computing platform, which is referred to as Fenics-Forming. Numerical simulations of localized necking in tensile testing are described to demonstrate the ability of Fenics-Forming to predict complex plastic strain localization and crack paths. The role of Fenics-Forming as a digital object of a digital twin of forming processes is discussed.
9:50 AM
The PRISMS-PF Phase-Field Modeling Framework: Applications and Integration with Other PRISMS Computational Frameworks: David Montiel1; Stephen DeWitt1; Zhenjie Yao1; Yanjun Lyu1; Katsuyo Thornton1; John Allison1; 1University of Michigan
The PRISMS-PF open-source framework for phase-field simulations of microstructure evolution has been developed with an emphasis on performance, flexibility, and ease-of-use. The framework contains 27 built-in applications to simulate a variety of physical phenomena, from the nucleation and evolution of precipitates in an alloy to polycrystalline grain growth. We showcase some of the recently developed modules, including an application to simulate microstructure evolution during corrosion and an application to simulate dendritic growth in a binary alloy. We also demonstrate the flexibility of PRISMS-PF and its adaptability for the creation of custom, user-built applications. Finally, we discuss the integration of PRISMS-PF with other computational packages, such as DREAM.3D and VisIt, as well as the ongoing integration work with other frameworks from the PRISMS Center at the University of Michigan, such as the Materials Commons information repository and the PRISMS-Plasticity 3-D crystal plasticity software package.
10:10 AM Break