High-throughput calculations in the context of alloy design
High-throughput calculations in the context of alloy design
复制标题
合金设计背景下的高通量计算
作者：
A. Walle;M. Asta
现代合金设计方法越来越多地利用计算热力学和动力学框架来指导合金成分和加工策略的选择，以实现所需的微观结构并产生定制的性能。在这种情况下，相图发挥着关键作用，其评估可能代表新多组分系统设计中的瓶颈。近年来，通过将相相图计算（CALPHAD）计算热力学框架与高通量量子力学计算相结合，加速这一过程已经成为可能。本文回顾了该领域的最新发展和应用，并讨论了动力学建模背景下高通量计算的未来机会，强调了界面过程和原子迁移率的重要作用。
Modern approaches to alloy design increasingly exploit the framework of computational thermodynamics and kinetics to guide the selection of alloy compositions and processing strategies, to achieve desired microstructures, and yield tailored properties. In this context, phase diagrams play a critical role and their assessment can represent a bottleneck in the design of new multicomponent systems. In recent years, it has become possible to accelerate this process through the coupling of the CALculation of PHAse Diagram (CALPHAD) computational thermodynamics framework with high-throughput quantum mechanical calculations. This article reviews recent developments and applications in this area, and discusses future opportunities for high-throughput calculations in the context of modeling kinetics, highlighting the important role of interfacial processes and atomic mobilities.
影响因子：
9.7
作者：
Ghiringhelli, Luca M.;Carbogno, Christian;Scheffler, Matthias
通讯作者：
Scheffler, Matthias