|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Thermodynamics of Pb-Sn System in Molecular Dynamics Simulations
||Seyed-Alireza Etesami, Ebrahim Asadi
|On-Site Speaker (Planned)
We present a set of modified embedded-atom method (MEAM) parameters for molecular dynamics (MD) simulations of Pb-Sn system capturing the experimental thermodynamics of the system. First, we determine MEAM parameters for unary Pb and Sn system considering various low-temperature properties and high-temperature properties such as melting point, liquid structure factor and viscosity. Then, we utilize hybrid Monte Carlo-MD simulation to determine enthalpy of mixing, solidus and liquidus boundaries and eutectic concentration of the binary system in agreement with experiments by determining coupling MEAM parameters. Finally, MEAM-MD simulations is utilized in a multi-scale modeling framework to study coarsening of Sn-rich particles in eutectic Pb-Sn liquid mixture; e.g., properties such as partial correlation functions and high-temperature elastic constants are calculated and passed on to higher-scale models. Coarsening is a diffusional materials process where in larger particles grow at the expense of smaller particle to minimize the total energy of the system.
||Planned: Supplemental Proceedings volume