Features of Hydrogen Interaction in the Pd-Based Alloys with 3d Transition Metals

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	Features of Hydrogen Interaction in the Pd-Based Alloys with 3d Transition Metals
	R. F. Minibaev; D. I. Bazhanov; A. A. Katsnel'son; S. E. Kul'kova; D. S. Xu; Q. M. Hu; Y. L. Hao
	2007
发表期刊	Journal of Surface Investigation-X-Ray Synchrotron and Neutron Techniques
ISSN	1027-4510
卷号	1 期号:6 页码:754-758
摘要	The effect of an alloying metal and its magnetic state on the hydrogen absorption energy has been investigated in the Pd-based alloys Pd(3)Me with 3d transition metals (Me = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) using calculations from first principles. The full-potential and linearly augmented plane wave (FP LAPW) method has been used in the local density approximation (LDA) for the exchange-correlation potential in the framework of the density functional theory (DFT). It has been found that the hydrogen solubility in an alloy increases if the centers of mass of s and d metal bands and s hydrogen band shift strongly toward the Fermi level. The changes in properties of hydrogen absorption as a function of its position in a crystal lattice structure and magnetic state of an alloy have been analyzed.
部门归属	[minibaev, r. f.; bazhanov, d. i.; katsnel'son, a. a.] moscow mv lomonosov state univ, fac phys, moscow 119992, russia. [kul'kova, s. e.] tomsk vv kuibyshev state univ, tomsk 634050, russia. [kul'kova, s. e.] russian acad sci, inst strength phys & mat sci, siberian branch, tomsk 634021, russia. [xu, d. s.; hu, q. m.; hao, y. l.] acad sinica, inst met res, shenyang 110015, peoples r china.;minibaev, rf (reprint author), moscow mv lomonosov state univ, fac phys, moscow 119992, russia
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WOS记录号	WOS:000205679500023
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33762
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. F. Minibaev,D. I. Bazhanov,A. A. Katsnel'son,et al. Features of Hydrogen Interaction in the Pd-Based Alloys with 3d Transition Metals[J]. Journal of Surface Investigation-X-Ray Synchrotron and Neutron Techniques,2007,1(6):754-758.
APA	R. F. Minibaev.,D. I. Bazhanov.,A. A. Katsnel'son.,S. E. Kul'kova.,D. S. Xu.,...&Y. L. Hao.(2007).Features of Hydrogen Interaction in the Pd-Based Alloys with 3d Transition Metals.Journal of Surface Investigation-X-Ray Synchrotron and Neutron Techniques,1(6),754-758.
MLA	R. F. Minibaev,et al."Features of Hydrogen Interaction in the Pd-Based Alloys with 3d Transition Metals".Journal of Surface Investigation-X-Ray Synchrotron and Neutron Techniques 1.6(2007):754-758.