Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle
JIAN Xiaoling
广西大学物理科学与工程技术学院
Cite this article:
JIAN Xiaoling. Investigations of Electronic Structures and Bond Characteristics of ZrMn2 Alloy and Its Hydride by First Principle. Acta Metall Sin, 2006, 42(2): 123-128 .
Abstract Electron structure of ZrMn2 alloy and its hydride are calculated by plane wave pseudo-potential method which is based on density functional .It is found that chemical bond between Mn(2) and Mn(2) atom is stronger than that between Mn(2) and Zr atom in ZrMn2 alloy. After hydrogenation, the interaction between Mn(2) atoms decreases evidently in strength, which is one of the reasons why the alloy is powdered after absorbing and desorbing hydrogen constantly. There is a weak interaction between H and Zr atom along c axis, and lattice expansion makes Zr atom shift easier outward while hydrogen enters absorbing tetrahedron in ZrMn2 alloy, as result, the expansion along c axis is larger than that along a axis in ZrMn2H3 hydride.
[1] Li P, Wang X L, Wu J M, Zhao W R, Li R, Ma N. Metall ??Funct Mater, 2000; 7(2): 8(李平，王新林，吴建民，赵伟人，李容，马诺．金属功能材料，2000；7(2)：8) [2] Yang X G, Lei Y Q, Yu J Y, Wang Q D. Shanghai Nonferrous Met, 1994; 15(1): 8 (杨晓光，雷永泉，于进云，王启东．上海有色金属，1994；15(1)：8) [3] Sawa H, Wakao S. Mater Trans JIM, 1990; 31: 487 [4] Yang X G, Lei Y Q, Zhang W K. J Alloys Compd, 1996; 243: 151 [5] Nakano H, Wakao S. J Alloys Compd, 1995; 231: 587 [6] Matsumura T, Yukawa H, Morinaga M. J Alloys Compd, 1998; 279: 192 [7] Su Q, Li B Q, Zhang R, Jian X L, Guo J. Chin Nonferrous Met, 2004, 14; 1711(苏强，李榜全，张睿，菅晓玲，郭进．中国有色金属学报，2004；14：1711) [8] Soubeyroux J L, Pontonnier L, Miraglia S, Isnard O, Fruchart D. Z Phys Chem, 1993; 179: 187
