Strengthening of Ta-W alloys by alloying Zr elements: First-principles calculation and experimental perspective

• Published in: Journal of alloys and compounds 2024-05, Vol.983, p.173887, Article 173887
• Main Authors: Peng, Xinliang, Tong, Yonggang, Zhang, Zhibin, Hu, Yongle, Fang, Jingzhong, Ren, Ziyi, Su, Liang, Liang, Xiubing
• Format: Article
• Language: English
• Subjects: Charge density; Compressive mechanical properties; First-principles calculation; Hardness; Microstructure
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2024.173887

In order to improve the room-temperature strength and hardness of Ta-W alloys, Zr was chosen for alloying and strengthened Ta-W-Zr alloys were developed. The strengthening effect of Zr alloying was investigated based on first-principles calculation and experimental verification. Calculations revealed that the doped of Zr atoms increased the shear modulus G and Young's modulus E of the alloys and promoted the formation of metallic and ionic bonds, which improved the hardness of the alloys. To verify the calculated results, hardness and compression tests were carried out for Ta-W-Zr alloys. The results showed that the compressive strength and hardness of the alloys increased with increasing Zr content, which was consistent with the trend predicted by the calculations. Among them, the maximum compressive strength of Ta-11.3 W-11.2Zr alloy was as high as 1850.53 ± 6.8 MPa and the maximum hardness was up to 478.40 ± 8.3 HV, which was almost twice that of the Ta-10 W alloy. It was indicated that Zr alloying can effectively strengthen Ta-W alloys, which provided a guidance for the development of high-performance Ta-W alloys. •Ta-W-Zr alloys were designed and alloying Zr elements obviously strengthened Ta-W alloys.•The addition of Zr promoted the formation of metallic and ionic bonds in Ta-W alloys.•Compressive strength and hardness of Ta-W-Zr alloys increased with increasing Zr content.•The calculated results were consistent with the trend presented by the experimental results.