NiTi合金(B2, B19’和R相)键合特征与弹性性质的第一性原理研究

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Abstract The first principle method is applied to calculate the charge density, density of states, Mulliken population and elastic constants of three phases (B2, B19’ and R phase) of NiTi alloy. Furthermore, the bonding characteristics, elastic properties and intrinsic connections of different phases are investigated. The results show that there are metal bond, covalent bond and ionic bond in the NiTi alloy, and the proportion of metal bond is the largest. Ionic bond is mainly formed by charge transfer between Ti and Ni. The covalent bond is mainly formed by orbital hybridization of Ni-3d orbit and Ti-3d orbit, in addition, Ni and Ni share some charges to form covalent bond in B19’ and R phases. The results of elastic properties show that the three phases NiTi have ductility characteristics and different degrees of elastic anisotropy. The ductility of B2 phase is higher than R phase than B19’ phase and the elastic anisotropy degree of B19’ is larger than B2 phase than R phase. The ductility and elastic anisotropy are mainly related to the characteristics and strength of the covalent bond and metal bond in the alloy. Due to the non-directionality characteristics of metal bond and the directional characteristics of covalent bond, the material with strong metal bond have high ductility; the material with strong covalent bond and weak metal bond have large degree of elastic anisotropy.

Key words： NiTi alloy bonding characteristics elastic properties first principle

Published: 25 November 2019

CLC number:

TG111

Fund:This project was supported by Agency of Science and Technology of Sichuan Province,China (2019YJ0240).

About author:: Ran Zhang, a graduate student of Southwest Jiaotong University. His research mainly focus on the shape memory alloys and ceramic materials, and the fundamental theory & application about the material properties and interface structures.
Dong Xie, Professor and Master supervisor, School of Physical Science and Technology, Southwest Jiaotong University. His research mainly focus on vacuum coa-ting, surface modification of biological materials, and first-principles calculation of mechanical properties of materials.

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	ZHANG Ran
	XIE Dong
	LENG Yongxiang
	JING Fengjuan
	HUANG Nan

Cite this article:

ZHANG Ran,XIE Dong,LENG Yongxiang, et al. First Principle Study on Bonding Characteristics and Elastic Properties of NiTiAlloy (B2, B19’, R Phase)[J]. Materials Reports, 2019, 33(Z2): 383-388.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2019/V33/IZ2/383

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