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

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.