About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
H-1: Accurate Evaluation of the Mechanical Properties of Ideal Single Crystals: A Comparative Ab Initio Study |
Author(s) |
Jaylan Ali Elhalawani, Mostafa Youssef |
On-Site Speaker (Planned) |
Jaylan Ali Elhalawani |
Abstract Scope |
The theoretical limit of the strength of materials is determined by the strength of a single crystal. The mechanical properties of an ideal single crystal set the bound for these properties for a real defective crystal. Experimental evaluation of the former is highly limited. Several computational techniques based on ab initio methods can be used to calculate the anisotropic properties of single crystals. This work aims at evaluating two approaches to calculating the direction-dependent young’s moduli, ultimate strengths, and Poisson's ratios for 13 BCC and 12 FCC elements. The first approach is based on the elastic constants tensor while the second is more elaborate and uses the full tensile stress-strain curves in 3 directions. Herein, we conducted the comparison based on density functional theory calculations. Our work highlights special cases in which one has to fully compute the stress-strain curve to reliably evaluate the direction-dependent mechanical properties of materials. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Other, Other |