First-principles Study on the Mechanical Properties and Bonding Characteristics of β,α″ and ω Phases in Ti-25at%Nb Alloy
CHEN Huaihao1,2, LIU Haibo3, DENG Linhong4,*
1 School of Intelligent Manufacturing, Shazhou Professional Institute of Technology, Zhangjiagang 215600, Jiangsu, China 2 School of Materials Science & Engineering, Changzhou University, Changzhou 213164, Jiangsu, China 3 School of Earth Science, Zhejiang University, Hangzhou 310058, China 4 School of Medical and Health Engineering, Changzhou University, Changzhou 213164, Jiangsu, China
Abstract: Based on the first-principles method, the elastic constants, density of states, charge density, and Mulliken population of three phase structures (β, α″ and ω phases) of Ti-25at%Nb alloy were calculated. On this basis, the mechanical properties, bonding characteristics and internal relations of Ti-25at%Nb alloy were explored. The results showed that the formation of α″ phase can inhibit the phase transformation of β→ω. The main bonding types of β, α″ and ω phases are metal bonds, followed by covalent bonds and ionic bonds. The strengths of metal bond and ionic bond in β phase are the highest, and the covalent bond strength of the α″ phase is the highest. The mechanical properties of the three phase structures mainly depend on the strength of the metal bond. The increase of metal bonds is beneficial to the decrease of the elastic modulus. A higher d-electron density of states per atom at Fermi level corresponds to a lower Young's modulus of the crystal structure. Metal bonds can improve ductility, inhibit brittleness, and lower the directional strength of bonds, thereby reducing the strength of the alloy phase. This study provides a theoretical basis for the preparation and mechanical properties analysis of β-type titanium alloys.
陈怀昊, 刘海博, 邓林红. Ti-25%Nb合金β、α″和ω相的力学性能和键合特征的第一性原理研究[J]. 材料导报, 2025, 39(15): 23100055-8.
CHEN Huaihao, LIU Haibo, DENG Linhong. First-principles Study on the Mechanical Properties and Bonding Characteristics of β,α″ and ω Phases in Ti-25at%Nb Alloy. Materials Reports, 2025, 39(15): 23100055-8.
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2025, Vol. 39 
