@article{973c177e984c4b2ba0cca06c969e0cd5,
title = "First-principles-only CALPHAD phase diagram of the solid aluminium-nickel (Al-Ni) system",
abstract = "Phase diagrams obtained from first-principles have the potential to reduce time and expense by guiding experimental investigations for materials design applications. However, simply substituting all experimental data with calculated single phase quantities alone has generally shown limited success in the standard CALPHAD modelling of binary or multicomponent systems. In this work, the solid aluminium-nickel system is described using Bragg-Williams-Gorsky approximations in combination with order-disorder partitioning models, where all parameters are obtained directly from first-principles calculation without optimisation considering any phase diagram data. The resulting phase diagram reproduces all major features of the experimentally known phase diagram at a practical application level. This work demonstrates that by careful consideration of the Gibbs energy models and the accuracy of the first-principles calculation, it is possible to obtain a first-principles CALPHAD-type thermodynamic description without conventional optimisation based on experimental data.",
keywords = "Aluminum, CALPHAD, First-principles, Nickel, Order-disorder model, Phase diagram",
author = "Theresa Davey and Tran, {Nguyen Dung} and Arkapol Saengdeejing and Ying Chen",
note = "Funding Information: This work was supported in part by Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan as a social and scientific priority issue (Creation of new functional devices and high-performance materials to support next-generation industries; CDMSI) to be tackled by using post-K computer. Funding Information: The authors acknowledge the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for the support of the supercomputing facilities. The authors would like to thank Nathalie Dupin and Suzana G. Fries for helpful discussion in the early stages of this work. TD would like to thank Bonnie Hagen (previously Lindahl) for her tireless assistance with the bcc order-disorder model. Funding Information: The authors acknowledge the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for the support of the supercomputing facilities. Publisher Copyright: {\textcopyright} 2020 Elsevier Ltd",
year = "2020",
month = dec,
doi = "10.1016/j.calphad.2020.102008",
language = "English",
volume = "71",
journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",
issn = "0364-5916",
publisher = "Elsevier Limited",
}