|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Reactive Molecular Dynamics of Electrochemical Processes – Ultrafast Resistance Switching in Electro-metallization Cells
||Alejandro Strachan, Nicolas Onofrio, Md Mahbubul Islam
|On-Site Speaker (Planned)
We recently combined and extended charge equilibration and dynamics with implicit degrees of freedom to describe the effect of external applied electrochemical potentials on reactive molecular dynamics. The EChemDID method describes, on the fly, the equilibration of electrochemical potential in metallic electrodes and how these external field affect the partial charges on atoms. I will describe the use of EChemDID to simulate, at atomic scales, nanoscale resistance-switching cells that operate via the electrochemical formation and disruption of metallic filaments that bridge two electrodes are among the most promising devices for post-CMOS electronics. The simulations predict the ultrafast switching observed experimentally and provide new insight into the atomistic mechanisms behind the development and dissolution of stable conducting filaments. Extensions of the method to describe integer charge transfer processes will be discussed.
||Planned: Supplemental Proceedings volume