First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys
TAN Chang-Long1,2, CAI Wei1, ZHU Jing-Chuan1
1School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001
2Department of Applied physics, Harbin University of Science and Technology, Harbin 150080
First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys
TAN Chang-Long1,2;CAI Wei1;ZHU Jing-Chuan1
1School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001
2Department of Applied physics, Harbin University of Science and Technology, Harbin 150080
Abstract： The elastic properties and electronic structure of B2 phase binary TiM (M=Fe, Co, Ni, Pd, Pt and Au) and ternary Ti50Ni43.75Pd6.25, Ti50Ni43.75Cu6.25 shape memory alloys are studied by the plane-wave psedudopotential method within the local density approximation. The elastic constants and density of states are calculated. Our calculations show that the martensitic transformation behaviour of these alloys is closely related to their elastic properties. The Ti d DOS at the Fermi level is mainly
responsible for the B2 phase stability of these alloys.
TAN Chang-Long;CAI Wei;ZHU Jing-Chuan. First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys[J]. 中国物理快报, 2006, 23(10): 2863-2866.
TAN Chang-Long, CAI Wei, ZHU Jing-Chuan. First-Principles Study on Elastic Properties and Electronic Structures of Ti-Based Binary and Ternary Shape Memory Alloys. Chin. Phys. Lett., 2006, 23(10): 2863-2866.
2006, Vol. 23 
