Rapid screening of high-throughput ground state predictions

Samanta, Sayan; Walle, Axel van de

doi:10.1016/j.calphad.2021.102306

Search citation statements

Order By: Relevance

Paper Sections

Select...

Thermodynamic Software Packages1

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2022

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

(1 citation statement)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The phase diagram calculations can be used as a source of high-throughput thermodynamic data. [45][46][47] For example, the TQ interface in Thermo-Calc, the "Highthroughput calculation" command in PANDAT, and OCASI in OpenCALPHAD can be used for such calculations. To use the thermodynamic data in machine learning, the data have to be digitalized.…”

Section: Thermodynamic Software Packagesmentioning

confidence: 99%

Current Status and Future Scope of Phase Diagram Studies

et al. 2023

View full text Add to dashboard Cite

Research on alloy phase diagrams started in the middle of the 19th century and progressed into the laborious and time-consuming process of constructing phase diagrams through experiments and phenomenological calculations with thermodynamic analysis. More recently, phase diagram research has evolved into the computation of theoretical phase diagrams based on first-principles calculations and the development of new materials for high-throughput data-driven types of phase diagrams. This paper discusses the features and problems of each technique using a collection of recent papers, with the aim of describing future problems in this field.

show abstract

Section: Thermodynamic Software Packagesmentioning

confidence: 99%