Calphad Modeling of LRO and SRO Using <i>ab initio</i> Data

Results from DFT calculations are in many cases equivalent to experimental data. They describe a set of properties of a phase at a well-defined composition and temperature, <i>T</i>, most often at 0 K. In order to be practically useful in materials design, such data must be fitted to a t...

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Bibliographic Details
Main Authors: Masanori Enoki, Bo Sundman, Marcel H. F. Sluiter, Malin Selleby, Hiroshi Ohtani
Format: Article
Language:English
Published: MDPI AG 2020-07-01
Series:Metals
Subjects:
Online Access:https://www.mdpi.com/2075-4701/10/8/998