Ab initio study of the martensitic transformation of NiTi shape memory alloys

被引：9

作者：

Gong Chang-Wei ^{[1
]}

Wang Yi-Nong ^{[1
]}

Yang Da-Zhi ^{[1
]}

机构：

[1] Dalian Univ Technol, Dept Mat Engn, Dalian 116024, Peoples R China

来源：

ACTA PHYSICA SINICA | 2006年 / 55卷 / 06期

关键词：

NiTi; electronic structure; first-principles calculation; phase transformation;

D O I：

10.7498/aps.55.2877

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In order to systematically understand the mechanism of martensitic transformation of NiTi shape-memory alloy, and to study the effect of temperature and stress on the electronic structure, we have carried out first-principles calculations based on the density-functional theory (DFT). Analysis of density of states shows that martensitic transformation induces the Fermi face to shift and the density of states near the Fermi face to decrease. With the temperature decreasing and deformation increasing, the density of state of B2 phase and the degree of energy band overlaps increase,thus the stability decrease.

引用

页码：2877 / 2881

页数：5

共 21 条

[1] ELECTRONIC-STRUCTURE OF THE MARTENSITIC PHASES B19-NITI AND B19-PDTI [J].

BIHLMAYER, G ;

EIBLER, R ;

NECKEL, A .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (29) :5083-5098

[2] ON THE THEORY OF PHASE-TRANSITIONS IN NITI [J].

EGORUSHKIN, VE ;

KULKOVA, SE .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1982, 12 (12) :2823-2828

[3] MODEL FREE-ENERGY, MECHANICS, AND THERMODYNAMICS OF SHAPE MEMORY ALLOYS [J].

FALK, F .

ACTA METALLURGICA, 1980, 28 (12) :1773-1780

[4]

HUANG X, 2001, PHYS REV B, V65

[5] Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces [J].

Kellou, A ;

Nabi, Z ;

Tadjer, A ;

Amrane, N ;

Fenineche, N ;

Aourag, H .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 2003, 239 (02) :389-398

[6] CRYSTAL-STRUCTURE OF THE MARTENSITE IN TI-49.2 AT-PERCENT-NI ALLOY ANALYZED BY THE SINGLE-CRYSTAL X-RAY-DIFFRACTION METHOD [J].

KUDOH, Y ;

TOKONAMI, M ;

MIYAZAKI, S ;

OTSUKA, K .

ACTA METALLURGICA, 1985, 33 (11) :2049-2056

[7] Electronic structure of binary and ternary Ti-based shape-memory alloys [J].

Kulkova, SE ;

Valujsky, DV ;

Kim, JS ;

Lee, G ;

Koo, YM .

SOLID STATE COMMUNICATIONS, 2001, 119 (10-11) :619-623

[8] Changes in the electronic structure upon the B2-B19′ martensitic transformation in titanium-nickel [J].

Kulkova, SE ;

Valujsky, DV ;

Smolin, IY .

PHYSICS OF THE SOLID STATE, 2001, 43 (04) :737-745

[9] First-principles calculation on the formation energies of lithium insertion in InSb [J].

Liu, HY ;

Hou, ZF ;

Zhu, ZZ ;

Huang, MC ;

Yang, Y .

ACTA PHYSICA SINICA, 2003, 52 (07) :1732-1736

[10] First-principlias calculations on the geometry and the electronic structure of PbTe(001) surface [J].

Ma, JX ;

Jia, Y ;

Liang, EJ ;

Wang, XC ;

Wang, F ;

Hu, X .

ACTA PHYSICA SINICA, 2003, 52 (12) :3155-3161

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