Citation: ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie. Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb₅Si₃[J]. Acta Physico-Chimica Sinica, ;2014, 30(2): 289-296. doi: 10.3866/PKU.WHXB201312191 shu

Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb₅Si₃

1.
School of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, P. R. China

Received Date: 25 September 2013
Available Online: 19 December 2013
Fund Project: 国家自然科学基金(51374130) (51374130)航空科学基金(2013ZE52058)资助项目 (2013ZE52058)

The structural stability and mechanical properties of α-Nb₅Si₃ alloyed with Ti, Cr, Al and B were investigated using first- principles methods based on density functional theory (DFT) by comparing the formation energy, valence electron concentrations, elastic constants, the shear modulus/bulk modulus ratio, and the Peierls stress. The results show that the structures of the α-Nb₅Si₃ alloys retain the stable D8₁ structure, in which the alloying elements Ti, Cr, Al and B prefer to occupy the Nb^4c, Nb^4c, Si^4a and Si^8h sites of α-Nb₅Si₃, respectively. The addition of Ti, Al and B increase the brittleness of D8₁ structured α-Nb₅Si₃, while Cr addition is beneficial to the toughness of α-Nb₅Si₃. Moreover, the influence of the alloying elements on the ductility/brittleness of α-Nb₅Si₃ was investigated based on analysis of the electronic structure, density of states and Mulliken population. The increased brittleness of α-Nb₅Si₃ by the addition of Ti, Al and B can be attributed to enhanced orientation of the covalent bonds, whereas Cr addition weakens the number and strength of covalent bonds and more anti-bonding states are occupied, thus improving the toughness.
- First-principles,
- Niobium-silicon compound,
- Structural stability,
- Ductile/brittle behavior,
- Electronic structure
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb5Si3

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通讯作者: 陈斌, bchen63@163.com

Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb₅Si₃