High-throughput modeling of atomic diffusion migration energy barrier of fcc metals
In crystalline solids, to computationally determine atomic migration energy barrier is a highly time consuming challenge within the framework of Density Functional Theory (DFT). Through first-principle calculations, here we have proposed a simple, high-throughput formula to fast, effectively calcula...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2019-06-01
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| Series: | Progress in Natural Science: Materials International |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1002007119301510 |