1 Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031; 2 School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031
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.
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