收录:
摘要:
The optimized structures, electronic properties and bonding characteristics of the hexagonal C14 Laves phase XCr2 (X=Ti, Zr, Nb, Hf and Ta) have been investigated using first-principles calculations. Our results reveal that the equilibrium formation enthalpies are not depends entirely on the atomic numbers. The total and the partial density of states and valence charge densities of Laves phases are also calculated and applied to reveal the nature of the bonding character in consideration of the different atomic numbers.
关键词:
通讯作者信息:
电子邮件地址:
来源 :
PHILOSOPHICAL MAGAZINE
ISSN: 1478-6435
年份: 2013
期: 19
卷: 93
页码: 2563-2575
1 . 6 0 0
JCR@2022
ESI学科: MATERIALS SCIENCE;
ESI高被引阀值:263
JCR分区:1
中科院分区:2