Structural and thermodynamic properties of Fe based compounds with NaZn13-type

被引：7

作者：

Chen Yi ^{[1
]}

Shen Jiang ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

来源：

ACTA PHYSICA SINICA | 2009年 / 58卷 / 06期

关键词：

lattice inversion; interatomic potentials; thermodynamic properties; magnetic refrigerant materials; MAGNETIC ENTROPY CHANGE; ATOMISTIC SIMULATION; SITE PREFERENCE; PHASE-STABILITY; LATTICE-PARAMETERS; THERMAL-EXPANSION; TRANSITION; CR; TI;

D O I：

10.7498/aps.58.141

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A series of Fe based compounds with NaZn13-type structure is studied by using inversed interatomic potentials. Calculated results show that Si atoms and Co atoms are preferentially substituted for Fe atoms at 96i site. The addition of Si or Co makes the cohesive energy decrease. It is found that the lattice constants of LaFe13-x-yCoySix and NdFe13-x-yCoySix decrease with the increase of Co content. The investigation on the phonon density of states indicates that the lower frequency modes are mostly excited by the rare-earth atoms, and the higher frequency modes are mostly excited by Si atoms. Moreover, the addition of Co atoms makes the Debye temperature of LaFe11.5-yCoySi1.5 compounds increase.

引用

页码：S141 / S145

页数：5

共 35 条

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