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Identification of the B33 martensite phase in Cu-Zr using first-principles and X-ray diffraction

TitleIdentification of the B33 martensite phase in Cu-Zr using first-principles and X-ray diffraction
Publication TypeJournal Article
Year of Publication2008
AuthorsZhou SH, Napolitano RE
Journal TitleScripta Materialia
Volume59
Pages1143-1146
Date Published11/01
Type of ArticleArticle
ISBN Number1359-6462
Accession NumberISI:000259885800030
Keywordsalloy, augmented-wave method, COP, GLASS-FORMATION, INTERMETALLIC COMPOUND, intermetallics, Martensitic phase transformation, mechanical-properties, microstructure, phases, system, THERMAL-STABILITY, thermodynamics, TRANSFORMATION, X-ray diffraction (XRD)
Abstract

X-ray diffraction (XRD) experiments and first-principles calculations were employed to investigate the martensitic transformation products formed upon rapid cooling of the CuZr-B2 phase. Candidate intermetallic compound structures were selected, and calculations show that CuZr-B11 (CuTi prototype), CuZr-B27 (FeB), CuZr-B19' (NiTi) and CuZr-B33 (BCr) are more stable than the B2 phase at 0 K. Computed XRD patterns, based on first-principles calculations, were compared with experimental XRD measurements. The results indicate that the CuZr martensite consists of the CuZr-B33 and CuZr-B19' phases. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
DOI10.1016/j.scriptamat.2008.07.040
Alternate JournalScr. Mater.