|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization: From 2D to Bulk Materials
||ReaxFF Force Field Development and Simulations of Two Classes of 2-Dimensional Structures: MoS2 and MXenes
||Alireza Ostadhossein, Adri C.T. van Duin
|On-Site Speaker (Planned)
Two-dimensional (2D) materials have been attracting a considerable attention in the past decade due to their spectacular electrical, thermal and mechanical properties. MoS2 as a 2D semiconductor material with a high direct bandgap (~ 1.9 eV in monolayer type) has been recognized as a promising candidates for nanoelectronics, optoelectronics, and flexible devices. Furthermore, titanium carbides MXenes, synthesized via selective extraction of Al from MAX phases show very attractive electrochemical properties such as high specific capacitance in aqueous electrolytes containing metalic ions, due to their high electroconductivity exceeding than that of graphene and hydrophilic surface. A new reactive force field parameterization has been performed to describe the behavior of two dimensional transition metal dichalcogenides/carbide phases. Influence of defects, e.g. vacancies, grain boundaries and ripplocations, is studied on the mechanical and thermal properties of MoS2 layers. ReaxFF is employed to study the behavior of functional MXene with water and metal ions.
||Planned: A print-only volume