First Principles Theory of the hcp-fcc Phase Transition in Cobalt

• Published in: Scientific reports Vol. 7; no. 1; pp. 3778 - 8
• Main Authors: Lizárraga, Raquel, Pan, Fan, Bergqvist, Lars, Holmström, Erik, Gercsi, Zsolt, Vitos, Levente
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 19.06.2017; Nature Publishing Group; Nature Portfolio
• Subjects: 119/118; 639/301/119/2795; 639/301/119/995; Cobalt; Free energy; High temperature; Humanities and Social Sciences; Magnetism; multidisciplinary; Phase transitions; Science; Science (multidisciplinary); Transition temperatures

Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high...