Effect of Ti Additions on Mechanical and Thermodynamic Properties of W-Ti Alloys: A First-principles Study

• Published in: Journal of Wuhan University of Technology. Materials science edition Vol. 40; no. 1; pp. 246 - 257
• Main Authors: Nie, Wei, Huang, Jin, Zhu, Ke, Liu, Ruxia, Luo, Guoqiang, Shen, Qiang
• Format: Journal Article
• Language: English
• Published: Wuhan Wuhan University of Technology 01.02.2025; Springer Nature B.V; State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan 430070,China%State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan 430070,China; Institute for Carbon Neutrality,University of Science and Technology Beijing,Beijing 100083,China
• Subjects: Chemistry and Materials Science; Density functional theory; First principles; Materials Science; Metallic Materials; Poisson's ratio; Thermal expansion; Thermodynamic properties; Thermodynamics; Titanium; Tungsten base alloys; first-principles; thermodynamic properties; tungsten-titanium alloys; mechanical properties
• ISSN: 1000-2413; 1993-0437
• DOI: 10.1007/s11595-025-3059-y

The mechanical and thermodynamic properties of W-Ti alloys ( including W 15 Ti 1 , W 14 Ti 2 , W 12 Ti 4 and W 8 Ti 8 alloys) were investigated by the first-principles approach based on density functional theory. The results indicate that W-Ti alloys except W 8 Ti 8 are thermodynamically stable. The modulus and hardness of W-Ti alloys are smaller than those of pure tungsten and gradually decrease with increasing Ti concentration. However, their B/G ratios and Poisson’s ratios exceed those of pure tungsten, suggesting that the introduction of Ti decreases the mechanical strength while enhancing the ductility of W-Ti alloys. The thermal expansion coefficients for W-Ti alloys all surpass those of pure tungsten, indicating that the introduction of titanium exacerbates the thermal expansion behavior of W-Ti alloys. Nevertheless, elevated pressure has the capacity to suppress the thermal expansion tendencies in titanium-doped tungsten alloys. This study offers theoretical insights for the design of nuclear materials by exploring the mechanical and thermodynamic properties of W-Ti alloys.