@article{93d3878329c04d7ba0bf0ab123e6aa81,
title = "Effects of composition on atomic structure, diffusivity, and viscosity of liquid Al-Zr alloys",
abstract = "The diffusion coefficients and viscosity of four Al 1-xZr x (x = 0.4, 0.5. 0.6, and 0.67) alloys are predicted by ab initio molecular dynamic simulations via the Einstein and Darken equations. It is observed that the addition of Zr to Al reduces the self-diffusion coefficient of Al drastically, whereas the addition of Al to Zr has little effect on the self-diffusion coefficient of Zr. The interdiffusion coefficient and viscosity are predicted with both being close to those of pure Al extrapolated to high temperatures. Based on the analysis of atomic structures, the observations are attributed to clustering in liquid so that the migration of Al and Zr are correlated strongly and viscous flow is affected by Al-Al bonding between clusters.",
author = "Wang, {William Yi} and Shang, {Shun Li} and Fang, {Hua Zhi} and Hui Zhang and Yi Wang and Mathaudhu, {Suveen Nigel} and Hui, {Xi Dong} and Liu, {Zi Kui}",
note = "Funding Information: This work was supported financially by the U.S. Army Research Lab (Project No. W911NF-08-2-0064) and the National Science Foundation (Grant No. DMR-1006557) in the United States, the National Natural Science Foundation of China (Grant Nos. 50431030 and 50871013), and the National Basic Research Program of China (Grant No. 2007CB613901). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with China Scholarship Council and American Academic Exchange Service ([2008] 3072). First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure Unit at the Pennsylvania State University. The calculations were also carried out on the CyberStar cluster funded by NSF through Grant OCI-0821527.",
year = "2012",
month = oct,
doi = "10.1007/s11661-011-1054-8",
language = "English (US)",
volume = "43",
pages = "3471--3480",
journal = "Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science",
issn = "1073-5623",
publisher = "Springer Boston",
number = "10",
}