First-principles calculations on FeWB bulk and FeWB(001)/α-Fe(111) interface
نویسندگان
چکیده
Abstract FeWB bulk and FeWB(001)/ α -Fe(111) interface were studied by first-principles calculations. bonding has the mixed characteristics of metallicity, covalency ionicity, among which metallicity is most obvious. Such combination endows with promising toughness excellent electrical conductivity. Adhesion work, W ad , was calculated for twelve different interfacial structures, taking into account four terminations FeWB(001) three stacking sequences. The B(Fe)-terminated center-site stable smallest distance largest . Fe-B W-B bond lengths at are even shorter than those in bulk. By comparing fracture work G it found that position a certain occasionality, but tends to occur According results density states, we concluded metallic/covalent mixing nature, while top-site mainly covalent bonds.
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ژورنال
عنوان ژورنال: Materials research express
سال: 2021
ISSN: ['2053-1591']
DOI: https://doi.org/10.1088/2053-1591/abf8e6