First-principles screening of structural properties of intermetallic compounds on martensitic transformation

作     者：Joohwi Lee Yuji Ikeda Isao Tanaka 

作者机构：Department of Materials Science and EngineeringKyoto UniversityKyoto 606-8501Japan Elements Strategy Initiative for Structure Materials(ESISM)Kyoto UniversityKyoto 606-8501Japan Center for Materials Research by Information IntegrationNational Institute for Materials Science(NIMS)Tsukuba 305-0047 IbarakiJapan Nanostructures Research LaboratoryJapan Fine Ceramics CenterNagoya 456-8587 AichiJapan Toyota Central R&D LaboratoriesInc.Nagakute 480-1192 AichiJapan 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2017年第3卷第1期

页      面：23-36页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

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 Grant-in-Aid for International Research Fellow of JSPS(Grant No.2604376)and JSPS fellowships Grant-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 

主　　题：martensitic intermetallic alloys 

摘      要：Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys(SMAs)in terms of functional *** 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 *** 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 *** total,3384 binary and 3243 ternary alloys with stoichiometric composition ratios are *** is found that 187 alloys survive after the *** 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 *** 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.