Unveiling the mechanisms of solid-solution strengthening in Ti alloys with dual-phase structures: an in-depth first-principles investigation

IF 3.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Science Pub Date : 2025-01-13 DOI:10.1007/s10853-025-10602-5

Chumeng Xiang, Peixuan Li, Dia Jia, Chengxiong Zou, William Yi Wang, Jinshan Li

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Abstract

Titanium alloys have been widely used in the aerospace industry attributing to their superior mechanical properties. Conducted from a microscopic perspective, this work unveils the objective laws and intrinsic mechanisms of solid-solution strengthening in dual-phase Ti alloys. This study delves into β-Ti₉₅X and α-Ti₉₅X alloys, where X represents Al, Cr, Mo, Nb, and V. The basic physical properties including lattice constants, equilibrium volume, bulk modulus (B₀), enthalpy of formation (ΔH), lattice distortion energy (ΔE_LD), electron work function (EWF), and bonding characteristics are analyzed. The results indicate that the α phase exhibits greater stability compared to the β phase due to differences in crystal structure. However, solid solution strengthening is more pronounced in the β phase, where larger solute atoms induce greater lattice distortion, significantly influencing the mechanical properties of Ti alloys. Further insights are gained by analyzing the bonding charge density and electronic density of states, providing a deeper understanding of the interactions between solute atoms and Ti atoms. Moreover, a power-law model is established between Young’s modulus (E) and EWF, providing essential theoretical and data support for the development of new high-performance Ti alloys.

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来源期刊

Journal of Materials Science 工程技术-材料科学：综合

CiteScore

7.90

自引率

4.40%

发文量

1297

审稿时长

2.4 months

期刊介绍： The Journal of Materials Science publishes reviews, full-length papers, and short Communications recording original research results on, or techniques for studying the relationship between structure, properties, and uses of materials. The subjects are seen from international and interdisciplinary perspectives covering areas including metals, ceramics, glasses, polymers, electrical materials, composite materials, fibers, nanostructured materials, nanocomposites, and biological and biomedical materials. The Journal of Materials Science is now firmly established as the leading source of primary communication for scientists investigating the structure and properties of all engineering materials.