2017/02/09 by Joohwi Lee, Yuji Ikeda, Isao Tanaka · 23 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Alloy #Binary number #Chemistry #Compatibility (geochemistry) #Composite material #Computer science #Crystal structure #Crystallography #Diffusionless transformation #Intermetallic #Intermetallics and Advanced Alloy Properties #Martensite #Materials science #Metallurgy #Microstructure #Physical chemistry #Shape Memory Alloy Transformations #Shape-memory alloy #Stoichiometry #Ternary operation #Thermodynamics #Titanium Alloys Microstructure and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1038/s41524-017-0053-8
published in npj Computational Materials 3(1) (Nature Portfolio) · 8 figures. This will be submitted to PRB
arxiv created 2017/02/09 · openalex publication_date 2017/11/15 · openalex created_date 2017/12/04 · arxiv updated 2017/12/15 · openalex updated_date 2026/08/05
Abstract Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D0 3 , and L2 1 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.