About this Abstract |
Meeting |
MS&T23: Materials Science & Technology
|
Symposium
|
Interface-mediated Phenomena in Structural Materials
|
Presentation Title |
Computing Grain Boundary "Phase" Diagrams: From Thermodynamic and Structural Characters to Mechanical Properties and an Emergent Concept of High-Entropy Grain Boundaries (HEGBs) |
Author(s) |
Jian Luo |
On-Site Speaker (Planned) |
Jian Luo |
Abstract Scope |
I will review a series of our studies to compute the grain boundary (GB) "phase" diagrams [see a Perspective: Interdisciplinary Materials 2:137-160 (2023)]. A phenomenological interfacial thermodynamic model was developed to construct GB lambda diagrams to forecast high-temperature GB disordering and related trends in sintering and other properties. In parallel, a lattice model was utilized to construct GB adsorption diagrams. Subsequently, hybrid Monte Carlo and molecular dynamics atomistic simulations were used to compute more rigorous and accurate GB “phase” diagrams. Moreover, machine learning was combined with atomistic simulations to predict GB properties as functions of five GB macroscopic degrees of freedom [Materials Today 38:49 (2020)] or for high-entropy alloys [Materials Horizons 9:1023 (2022)]. Computed GB diagrams of thermodynamic and structural properties were further extended to include mechanical properties [npj Computational Materials 7:159 (2021)]. An emerging new concept of high-entropy grain boundaries (HEGBs) [Communications Materials 4:7 (2023)] will also be discussed. |