Dataset for High-throughput Ab-initio Dilute Solute Diffusion Database
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下载链接：
https://www.materialsdatafacility.org/detail/pub_57_wu_highthroughput_v1.2
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资源简介：
We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using experimental and simulated values of host self-diffusivity.
提供机构：
Materials Data Facility
创建时间：
2016-10-12
