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Lu et al. J Mater Inf 2022;2:11 Journal of materials
DOI: 10.20517/jmi.2022.15 Informatics

Research Article Open Access

A thermodynamic database of the Ni-Mo-Re system

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Xiong­Hui Lei , Wei Liu , Fenghua Luo , Xiao­Gang Lu 1,2, *
1 School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China.
2 Materials Genome Institute, Shanghai University, Shanghai 200444, China.
3 State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, Hunan, China.
*Correspondence to: Prof. Xiao-Gang Lu, School of Materials Science and Engineering, Shanghai University, No. 333
Nanchen Road, Shanghai 200444, China. E-mail: xglu@t.shu.edu.cn
How to cite this article: Lei XH, Liu W, Luo F, Lu XG. A thermodynamic database of the Ni-Mo-Re system. J Mater Inf 2022;2:11.
http://dx.doi.org/10.20517/jmi.2022.15

Received: 13 May 2022 First Decision: 8 Jun 2022 Revised: 13 Jul 2022 Accepted: 25 Jul 2022 Published: 12 Aug 2022
Academic Editors: Xingjun Liu, Lijun Zhang Copy Editor: Tiantian Shi Production Editor: Tiantian Shi

Abstract
Thermodynamic databases are essential prerequisites for developing advanced materials, such as Ni-based superal-
loys. The present work collects a large amount of experimental and first-principles calculation data concerning the
thermodynamics and phase diagrams of the Ni-Mo-Re system, based on which the thermodynamic properties of the
ternary and its binary sub-systems Ni-Mo and Mo-Re are assessed by means of the CALculation of PHAse Diagrams
(CALPHAD) approach. The thermodynamic database containing all model parameters is established and most ex-
perimental data are reproduced satisfactorily. The present work demonstrates the use of the CALPHAD method
as a practical appliance in the toolbox of materials informatics to analyze and discriminate various types of data by
thermodynamic modeling and then produce more useful data in wider ranges of compositions and temperatures by
computational predictions.

Keywords: Ni-Mo-Re, first-principles calculations, thermodynamic modeling, CALPHAD

INTRODUCTION
[1]
Ni-based superalloys play a significant role in high-temperature applications for modern industry . Refrac-
tory alloying elements, such as Mo and Re, are often added to enhance the high-temperature performance of
Ni-based superalloys further. However, some harmful brittle topologically close-packed (TCP) phases may
form with increasing contents of alloying elements. In order to understand the phase stabilities of TCP phases,

© The Author(s) 2022. Open Access This article is licensed under a Creative Commons Attribution 4.0
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