Site preference and vibrational properties of R3T4+xAl12-x (R=Y, Ce, Gd, U, Th; T=Fe, Ru)

被引：4
作者：
Chen, Yi [1 ]
Shen, Jiang [1 ]
Chen, Nan-xian [1 ,2 ]
机构：
[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China
[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2010年 / 183卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Actinide compounds; Site preference; Lattice dynamics; GLASS-LIKE BEHAVIOR; THERMODYNAMIC PROPERTIES; ATOMISTIC SIMULATION; INTERMETALLIC COMPOUNDS; GD3RU4AL12; TYPE; TERNARY; FE; CR; U3CO4+XAL12-X; STABILITY;
D O I：
10.1016/j.jssc.2009.12.022
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The crystal structures and phase stability of the ternary alloys R3T4+xAl12-x (R=Y, Ce, Gd, U, Th, T=Fe, Ru) have been investigated using the interatomic potentials obtained by the lattice inversion method These compounds crystallize in the hexagonal Gd3Ru4Al12-type structure and the calculated lattice constants correspond well with the experiments Among the four different kinds of Al sites in the structure, the most preferential sites for Fe atoms or Ru atoms are 6h sites The properties related to lattice vibration, such as the phonon density of states (DOS) and Debye temperature of R3T4Al12 have been evaluated. A qualitative analysis is carried out with the relevant potentials for the vibrational modes, which makes it possible to predict some thermodynamic properties. (C) 2009 Elsevier Inc. All rights reserved
引用
收藏
页码：504 / 509
页数：6
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