6th World Congress on Integrated Computational Materials Engineering (ICME 2022): Material Databases & Platforms II
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
Thursday 9:00 AM
April 28, 2022
Room: Regency Ballroom DE
Location: Hyatt Regency Lake Tahoe
Session Chair: Heather Murdoch, U.S. Army Research Laboratory
9:00 AM Invited
Holistic Approaches to Establish Diffusion Mobility Databases for ICME Kinetics Simulations: Wei Zhong1; Ji-Cheng Zhao1; 1University of Maryland
Diffusion mobility databases are one of the foundations for computational kinetics simulations of materials processes such as solidification, precipitation, and creep deformation. Even though mobility databases have been established for several alloy systems such as Al alloys, Fe alloys, Mg alloys, Ni alloys, and Ti alloys; there is still substantial room for improvement of the accuracy of these databases. New mobility databases are also needed for new alloy systems and for multicomponent high-entropy alloys. This talk will explain holistic approaches to reliably and efficiently establish new mobility databases as well as improving the existing mobility databases. Ways to holistically integrate both experimental and computed data will be explained with a call for more computed data.
9:30 AM
New Open-Source Tools to Support a Robust ICME Infrastructure for Engineering the Mesoscale: Victoria Miller1; Benjamin Begley1; 1University of Florida
Data about material mesoscale, particularly with regard to crystallographic orientation and anisotropy, is often lost during the publication process. As an example, consider crystallographic texture. When textures are quantitatively measured, the data is often presented as pole figures or sections of orientation distribution functions; unless the raw data is included as a supplement, the quantitative information is lost. Similarly, the ICME community often relies on common widely available computational tools such as the viscoplastic self-consistent polycrystal plasticity code. When VPSC results are published, there is never sufficient metadata included to quantitatively replicate the work. In this talk, recent developments of open-source software tools to address these gaps are are described. Discussed tools will include a VPSC post-processor for DEFORM, integration of polycrystal plasticity simulations such as VPSC into the MTEX toolbox, and a semi-automated method of ODF reconstruction from images of texture plots. Key applications will be highlighted.
9:50 AM
Atomistic Simulation and Calculation of Interfacial Properties of Fe, Fe3Al8, and FeZn13 in Galvanized Steels: Kefan Chen1; Sungkwang Mun2; Bin Li1; Imran Aslam2; Michael Baskes3; Alexander Goldman; 1University of Nevada, Reno; 2Mississippi State Univeristy; 3University of North Texas
For automotive applications, high strength steels are galvanized to improve their resistance to corrosion. A galvanizing coating consists of complex phases and interphase boundaries that largely influence subsequent manufacturing processes. The Fe3Al8 inhibition layer, around 100 nm thick, grows on top of the steel substrate. The steel substrate fully covered by the inhibition layer can improve coating quality by suppressing the formation of brittle Fe-Zn intermetallic phases. To model the complex interfacial reactions in galvanizing, interfacial properties must be obtained; however, they are not readily available. In this work, we develop Fe-Al-Zn multicomponent, modified embedded atom method (MEAM) potentials, and investigate the interface structures and properties of Fe/Fe3Al8, Fe/FeZn13, and Fe3Al8/FeZn13. Simulations are conducted by taking into account both crystal orientation relationships and surface terminations. Interfacial energies and work of adhesion are calculated along with the interfacial atomic arrangements.
10:10 AM
The Materials Commons 2.0: Findable, Accessible, Understandable Materials Data: Brian Puchala1; Glenn Tarcea1; Tracy Berman1; John Allison1; 1University of Michigan
The Materials Commons is an information repository and collaboration platform developed by the PRedictive Integrated Structural Materials Science (PRISMS) Center at the University of Michigan. The Materials Commons has been recently reimplemented with a modern web framework for improved interface, performance, and ease of development. The Materials Commons 2.0 makes it more convenient for researchers to share files and data with collaborators, track workflows, and publish datasets. Published datasets may be given a unique digital object identifier (DOI) and be found within Google Datasets. Improved search, better organization, and visualizations linking workflow steps with files and measurements, make it easier to understand and find data. Integration with Globus file transfer supports large files, and a Python API/CLI supports scriptable data management and analysis. In this talk, we will describe the recent improvements in Materials Commons 2.0 and discuss how they make data more findable, accessible, and understandable.