La(TM)5 hydrides (TM = Fe, Co, Ni):: Theoretical perspectives

被引：21

作者：

Herbst, J. F. ^{[1
]}

Hector, L. G., Jr. ^{[1
]}

机构：

[1] Gen Motors Res & Dev Ctr, Mat & Proc Lab, Warren, MI 48090 USA

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2007年 / 446卷

关键词：

rare-earth compounds; hydrogen absorbing materials; metal hydrides; electronic structure; enthalpy;

D O I：

10.1016/j.jallcom.2006.12.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Systematic theoretical results for La(TM)(5)H-n materials with TM one of the magnetic transition metals Fe,Co, or Ni are discussed. For TM=Co,Ni the antecedent LaCo5 and LaNi5 intermetallics and hydrides are well known. While no La-Fe compounds exist, LaFe5 hydrides are predicted to form by both Miedema's phenomenological model as well as by first-principles density functional theory (DFT) for several prototype crystal structures. Enthalpies of formation and saturation hydrogen contents derived from Miedema's model and DFT are compared. Our phonon calculations for LaCo5 and LaCo5H4 yield new information on their crystal structures. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：188 / 194

页数：7

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