H和B原子在有序态 Ni3Fe 表面的吸附

doi:10.3969/j.issn.1007-2861.2012.06.004

Abstract

Abstract: This paper performs first-principles calculations based on the density functional theory (DFT) to investigate the interaction of H and B atoms with ordered Ni₃Fe (111) surface. The results showed that the B atom can be strongly absorbed onto the surface, and absorption energies of B atoms are much lower than that of H atoms. It indicates that the B atom can be easily bound by the ordered Ni₃Fe surface, which occupies the suitable site and inhibits the access of H into the matrix. Furthermore, electronic structure analysis is presented to understand that the adsorption energy of H atom higher than that of B atom is accrediting to its anti-bonding state being pushed up to the Fermi level when an H atom is absorbed on the (111) surface of the ordered Ni₃Fe

Key words: boron (B), environmental hydrogen embrittlement, Ni₃Fe

CLC Number:

O 641
O 647

LIU Jing-ying, XIE Yao-ping, CHEN Ye-xin, HUANG Xiao-jun, ZHAO Shi-jin. Effect of Electronic Structure on Adsorption of H and B Atoms on Ordered Ni-3Fe Surface[J]. Journal of Shanghai University（Natural Science Edition）, 2012, 18(6): 567-571.

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Effect of Electronic Structure on Adsorption of H and B Atoms on Ordered Ni-3Fe Surface

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