作者
Tan Shi, Zhengxiong Su, Jing Li, Chenguang Liu, Jinxue Yang, Xinfu He, Di Yun, Qing Peng, Chenyang Lu
发表日期
2022/5/1
期刊
Acta Materialia
卷号
229
页码范围
117806
出版商
Pergamon
简介
The point defect properties of body-centered cubic medium-entropy alloy NbZrTi were studied by first-principles calculations. Due to severe lattice distortion, a significant portion of conventional vacancy and interstitial structures are unstable and require large structural relaxation, indicating an irregular energy landscape with large site-to-site variations. The average vacancy and interstitial formation energy are 0.95 eV±0.34 eV and 1.92 eV±0.39 eV, respectively, much lower than that of Nb (2.77 eV and 4.38 eV). The vacancy migration energy exhibits a wide distribution extending to 0 eV, resulting in preferential vacancy migration through low barrier sites. The interstitial diffusion is slower than that of pure Nb due to the reduction of long< 111> diffusion induced by the site-to-site variations in stable interstitial orientations. Ti atoms diffuse much faster than Nb and Zr atoms due to the preferential interstitial binding with …
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