Boron-phil and boron-phob structure units in novel borides Ni₃Zn₂B and Ni₂ZnB: experiment and first principles calculations

F. Failamani, R. Podloucky, J. Bursik, G. Rogl,H. Michor,H. Müller,E. Bauer, G. Giester,P. Rogl

Dalton Transactions（2018）

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摘要

The crystal structures of two novel borides τ5-Ni3Zn2B and τ6-Ni2ZnB, were determined. For these newly found phases as well as for τ3-Ni21Zn2B20 and τ4-Ni3ZnB2 density functional theory calculations (DFT-VASP) were performed.

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Boron-phil and boron-phob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations

Boron-phil and boron-phob structure units in novel borides Ni₃Zn₂B and Ni₂ZnB: experiment and first principles calculations