|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Development of a Modified Embedded-Atom Method Interatomic Potential for 2D Titanium Carbides (Tin+1Cn) MXenes
||Ning Zhang, Yu Hong, Mohsen Asle Zaeem
|On-Site Speaker (Planned)
2D MXenes show unique and promising properties, however the lack of reliable nanoscale computational models has hindered understanding the nanoscale mechanisms controlling their properties. In this work, for the first time, we develop a modified embedded-atom method (MEAM) interatomic potential for Tin+1CnTx (T is –OH, –O or –F) MXenes by fitting to some important experimental and density functional theory (DFT) data, such as lattice constant, monolayer thickness, cohesive energy and elastic constant. The MEAM potential is also validated by evaluating the stacking fault, surface and defect formation energies. Through molecular dynamics simulations, we demonstrate that atoms rearrangement is followed by dislocation propagation when stretching the Ti2C flake uniaxially. DFT calculations evident that the transformed new phase is a metastable phase, it will converge to the original phase after full relaxation. In contrast, Ti3C2 and Ti4C3 show more brittle fracture behavior.
||Planned: Supplemental Proceedings volume