|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||An Efficient Monte-Carlo Algorithm for Determining the Minimum Energy Structures of Metallic Grain Boundaries
||Srikanth Patala, Mark A Tschopp, Arash D Banadaki
|On-Site Speaker (Planned)
Identifying the lowest energy structure of interfaces usually requires the simulation of a large number of microstates, which depend on the crystallographic character of the interface. This "brute-force" algorithm severely limits our ability to simulate a crystallographically diverse set of interfaces even in single component material systems. The computational cost is further exacerbated in multi-component systems where segregation of solute species is observed. In this talk, we present a fast Monte Carlo scheme for generating zero-Kelvin, minimum energy interfacial structures. The novelty in the Monte Carlo scheme is the identification of the most appropriate interstitial sites for atom insertions. We have validated the robustness of this approach by simulating over 1184 tilt, twist, and mixed character GBs in both fcc (Aluminum and Nickel) and bcc (α-Iron) metallic systems.
||Planned: Supplemental Proceedings volume