High Entropy Materials: Concentrated Solid Solution, Intermetallics, Ceramics, Functional Materials and Beyond: Poster Session
Sponsored by: ACerS Basic Science Division, TMS Alloy Phases Committee
Program Organizers: Xingbo Liu, West Virginia University; Michael Gao, National Energy Technology Laboratory; Peter Liaw, University of Tennessee; Jian Luo, University of California, San Diego; Yiquan Wu, Alfred University; Yu Zhong, Worcester Polytechnic Institute
Tuesday 10:00 AM
November 3, 2020
Room: Poster Hall
Location: MS&T Virtual
Full “Ab-initio” Simulation of Field Evaporation of High Entropy Alloys: Jiayuwen Qi1; Christian Oberdorfer1; Emmanuelle Marquis2; Wolfgang Windl1; 1The Ohio State University, Department of Materials Science and Engineering; 2University of Michigan, Department of Materials Science and Engineering
Atom probe tomography (APT) is frequently used to examine homogeneity vs. phase separation in concentrated solid solutions (CSS). Since phase separation is often slow because of the stifled dynamics in CSS, high resolution is needed to identify even small nuclei of second phases. In order to quantify reconstruction fidelity and the size and composition limits to reliably identify phase nucleation in APT, we perform forward-simulation of virtual samples with a fully physical approach and determine resolution limits and artifacts from a comparison with the reconstructed sample. For that, we apply the TAPSim-MD approach to high entropy alloy tips, which combines a finite-element based solution for the electric-field with molecular dynamics in LAMMPS. This approach allows determining evaporation sequence and local structural effects for CSS samples, effective evaporation field changes from alloying, and reconstruction fidelity and artifacts by comparing conventional reconstruction of the simulated evaporation sequence to the original virtual sample.