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 mater...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.展开更多
基金supported by Grant-in-Aid for Scientific Research(A)and Grant-in-Aid for Scientific Research on Innovative Areas“Nano Informatics”(Grant No.25106005)from the Japan Society for the Promotion of Science(JSPS)Support program for starting up innovation hub on Materials research by Information Integration”Initiative from Japan Science and Technology Agency+2 种基金Grant-in-Aid for International Research Fellow of JSPS(Grant No.2604376)and JSPS fellowshipsGrant-in-Aid for Young Scientist(B)of JSPS(Grant No.16K18228)Funding by the Ministry of Education,Culture,Sports,Science and Technology(MEXT),Japan,through Elements Strategy Initiative for Structural Materials(ESISM)of Kyoto University,is also gratefully acknowledged.
文摘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.
