|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Predicting Phase Behavior of Interfaces with Evolutionary Algorithms
||Qiang Zhu, Robert Rudd, Timofey Frolov
|On-Site Speaker (Planned)
Recent years have seen a rapid growth of evidence suggesting that materials interfaces are capable of first-order structural transformations in which the interface properties undergo discontinuous changes. Experiments have linked these transitions to abnormal grain growth in ceramics, activated sintering and liquid metal embrittlement and raised a number of fundamental questions concerning the atomic structures and kinetic properties of these interface phases. Using improved simulation methodology recent modeling efforts in relatively simple metallic systems discovered new multiple structural states of grain boundaries and demonstrated first order transitions between them. Same studies also showed that grain boundary structures can be very complex and current modeling capabilities are too limited to predict structures of grain boundaries in complex materials. We developed a new computational tool based on USPEX code that uses evolutionary algorithms to predict complex interface structures in multicomponent systems. Applications of this tool to several materials systems are discussed.
||Planned: Supplemental Proceedings volume