Ab initio property predictions of quinary solid solutions using small binary cells

• Published in: Computational materials science Vol. 238; no. C; p. 112924
• Main Authors: Kuner, Matthew C., Rothchild, Eric, Asta, Mark D., Chrzan, Daryl C.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.04.2024; Elsevier
• Subjects: Disorder; High entropy alloys (HEAs); High-throughput density functional theory (HT-DFT); Random solid solutions; Set of small ordered structures (SSOS); Small structures; Set of small ordered structures (SSOS); High entropy alloys (HEAs); Random solid solutions; High-throughput density functional theory (HT-DFT); Disorder; Small structures

The Set of Small Ordered Structures (SSOS) approach is an ab initio technique for modelling random solid solutions in which many small structures are averaged so that their correlation functions match those of a desired composition. SSOS has been shown to be effective in reducing the cost of density...