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First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining

โœ Scribed by Yuasa, Motohiro; Mabuchi, Mamoru

Book ID
120081012
Publisher
Taylor and Francis Group
Year
2013
Tongue
English
Weight
256 KB
Volume
93
Category
Article
ISSN
1478-6435

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Atomistic studies of grain boundary segr
Atomistic studies of grain boundary segregation in Fe-P and Fe-B alloysโ€”II. Electronic structure and intergranular embrittlement
โœ M. Hashimoto; Y. Ishida; S. Wakayama; R. Yamamoto; M. Doyama; T. Fujiwara ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science โš– 863 KB

The local density of states (LDOS) of electrons at grain boundaries of iron with or flout segregation ~h~ho~ or boron) was calculated. The grain boundary structures constructed by using empirical atomic pair potentials were used as the model systems. The hopping integrals were calculated by using th