Ti, Cr, Al和B合金化元素对α-Nb5Si3力学性能和电子结构的影响

doi:10.3866/PKU.WHXB201312191

Abstract

Abstract:

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.

Key words: First-principles, Niobium-silicon compound, Structural stability, Ductile/brittle behavior, Electronic structure

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 Phys. -Chim. Sin. 2014, 30(2), 289-296. doi: 10.3866/PKU.WHXB201312191

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

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