Effect of chromium on the electronic structure of the cementite Fe3C

被引：14
|
作者：
Medvedeva, NI
Kar'kina, LE
Ivanovskii, AL
机构：
[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia
[2] Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
来源：
PHYSICS OF THE SOLID STATE | 2006年 / 48卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
D O I：
10.1134/S1063783406010045
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The effect of alloying of the cementite Fe3C with chromium on the band structure, atomic interactions, electric field gradients, and asymmetry parameters for iron nuclei is investigated using the self-consistent full-potential linear muffin-tin orbital (FPLMTO) method. An increase in the cohesive energy for the Fe3C-Cr system indicates an enhancement of the atomic interactions in the lattice of the cementite alloyed with chromium. It is found that the substitution of chromium for iron in the FeII positions containing eight equivalent iron atoms is energetically most favorable.
引用
收藏
页码：15 / 19
页数：5
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