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High-throughput calculations in the context of alloy design

Published online by Cambridge University Press:  09 April 2019

Axel van de Walle  and
Mark Asta
Axel van de Walle
Affiliation:
School of Engineering, Brown University, USA; Axel_van_de_Walle@brown.edu
Mark Asta
Affiliation:
Department of Materials Science and Engineering, University of California, Berkeley; and Materials Sciences Division, LawrenceBerkeleyNational Laboratory, USA; mdasta@berkeley.edu
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Abstract

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.

Keywords

alloykineticsphase equilibria
Type
Computational Design And Development Of Alloys
Information
MRS Bulletin , Volume 44 , Issue 4: Computational design and development of alloys , April 2019 , pp. 252 - 256
Copyright
Copyright © Materials Research Society 2019 

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