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Journal of Materials Science
Erschienen in: Journal of Materials Science 14/2019

25.04.2019 | Computation and theory

OpenIEC: an open-source code for interfacial energy calculation in alloys

verfasst von: Shenglan Yang, Jing Zhong, Jiong Wang, Lijun Zhang, George Kaptay

Erschienen in: Journal of Materials Science | Ausgabe 14/2019

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Abstract

In this paper, an Open-source code for Interfacial Energy Calculation (OpenIEC, https://​github.​com/​openiec) was developed by following Kaptay’s models (Acta Mater 60(19):6804–6813, 2012; J Mater Sci 53(5):3767–3784, 2018. https://​doi.​org/​10.​1007/​s10853-017-1778-y). The coupling with the CALculation of PHAse Diagram thermodynamic and molar volume databases was facilitated in OpenIEC for providing the necessary thermodynamic information. With OpenIEC, the temperature- and composition-dependent interfacial energies in alloys with any arbitrary number of components can be conveniently evaluated. In order to demonstrate the applicability and validity of OpenIEC, the benchmark tests in several model alloys in Ni and Al alloys were carried out, and the calculated interfacial energies were found to be in good agreement with the literature data. After that, the OpenIEC was applied to predict the temperature- and composition-dependent interfacial energies of coherent γ/γ’ interfaces in two Ni-based superalloys, including ternary Ni–Al–Cr and quaternary Ni–Al–Cr–Re alloys, as well as the temperature- and composition-dependent solid/liquid interfacial energies in Ni–Al–Cr and Al–Cu–Li alloys.
Vorheriger Artikel Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study
Nächster Artikel Graphene transparent conductive films directly grown on quartz substrates by assisted catalysis of Cu nanoparticles

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Metadaten
Titel
OpenIEC: an open-source code for interfacial energy calculation in alloys
verfasst von
Shenglan Yang
Jing Zhong
Jiong Wang
Lijun Zhang
George Kaptay
Publikationsdatum
25.04.2019
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 14/2019
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-019-03639-w

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