@article{4d63a0a58cb7431db0634abee2e5d16f,
title = "Prediction of diffusion coefficients in liquid and solids",
abstract = "Our activities in predicting diffusion coefficients in fcc, bcc, and hcp solid solutions using first-principles calculations and in liquid using ab initio molecular dynamics are reviewed. These include self-diffusion coefficients [1-4], tracer diffusion coefficients in dilute solutions [5-7], calculation of migration entropy [8], tracer diffusion coefficients in metallic and oxide liquid [9, 10], and effects of vacancy on diffusion of oxygen [11, 12]. The effects of exchange correlation functionals are examined in some cases along with charge transfer between solute and solvent elements. The dominant contribution of diffusion on the effects of Re addition on the creep properties of Ni-base superalloys is discussed [13].",
author = "Wang, {William Yi} and Zhou, {Bi Cheng} and Jiajia Han and Fang, {Hua Zhi} and Shang, {Shun Li} and Yi Wang and Hui, {Xi Dong} and Liu, {Zi Kui}",
note = "Funding Information: This work was financially supported by the National Science Foundation (Grant Nos. DMR-1006557 and CMMI-1333999) and the Army Research Laboratory (W911NF-08-2-0064 and W911NF-08-2-0045) in the Unites States, National Natural Science Foundation of China (50431030 and 50871013). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with American Academic Exchange Service and China Scholarship Council (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. Calculations were also carried out on the CyberStar and XSEDE clusters funded by NSF through Grant Nos. OCI-0821527 and DMR-140063. Publisher Copyright: {\textcopyright} (2015) Trans Tech Publications, Switzerland.",
year = "2015",
doi = "10.4028/www.scientific.net/DDF.364.182",
language = "English (US)",
volume = "364",
pages = "182--191",
journal = "Defect and Diffusion Forum",
issn = "1012-0386",
publisher = "Trans Tech Publications",
}