|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, Mohamed Laradji
|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 elastic constants. Then, the optimization of the model parameters is carried out by fitting physical properties of the alloy system including enthalpy of mixing of solid and liquid and the lattice parameter variation with composition. 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