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

上海大学学报(自然科学版) ›› 2012, Vol. 18 ›› Issue (6): 567-571.doi: 10.3969/j.issn.1007-2861.2012.06.004

H和B原子在有序态 Ni₃Fe 表面的吸附

刘婧颖, 谢耀平, 陈业新, 黄晓君, 赵世金

上海大学微结构重点实验室，上海 200072

收稿日期:2011-06-27 出版日期:2012-12-28 发布日期:2012-12-28
作者简介:陈业新（1958—），男，研究员，博士生导师，博士，研究方向为材料中的扩散与相变. E-mail：yxchen@shu.edu.cn
基金资助:
国家自然科学基金资助项目（50671057,51271102）

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

LIU Jing-ying, XIE Yao-ping, CHEN Ye-xin, HUANG Xiao-jun, ZHAO Shi-jin

Laboratory for Microstructures, Shanghai University, Shanghai 200072, China

Received:2011-06-27 Online:2012-12-28 Published:2012-12-28

摘要/Abstract

摘要： 采用基于密度泛函理论(density functional theory, DFT)的第一性原理方法，对H和B原子在有序态 Ni₃Fe 合金(111)表面的吸附进行研究.结果表明，B原子在有序态 Ni₃Fe 合金(111)表面的吸附能远低于H原子，从而更容易被有序态 Ni₃Fe 合金(111)表面吸附，形成稳定结构.这导致H原子在有序态Ni-3Fe合金表面的吸附机会大大减少，降低了有序态 Ni₃Fe 合金在氢气中的环境氢脆.进一步的电子结构分析表明，H原子的表面吸附能高于B原子是由于H原子在有序态 Ni₃Fe 合金(111)表面吸附时，H原子的反键态被推到了费米面以上所引起的.

关键词: Ni-3Fe, 环境氢脆, 硼（B）

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

中图分类号:

O 641
O 647

刘婧颖, 谢耀平, 陈业新, 黄晓君, 赵世金. H和B原子在有序态 Ni₃Fe 表面的吸附[J]. 上海大学学报(自然科学版), 2012, 18(6): 567-571.

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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[2]	钱海燕1,陈涛1,陈业新1,C.T.Liu 2. Fe的化学计量比对金属间化合物Ni₃Fe环境氢脆的影响[J]. 上海大学学报(自然科学版), 2010, 16(4): 429-435.

H和B原子在有序态 Ni₃Fe 表面的吸附

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

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