Atomistic study of rare-earth compounds R2Fe17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx

Hao SQ.; Chen NX.; Shen J.

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Atomistic study of rare-earth compounds R2Fe17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx

机译：稀土化合物R2Fe17（R = Y，Ce，Pr，Nd，Sm，Gd，Tb，Dy，Ho，Er，Tm，Lu）和Nd2Fe17Nx的原子研究

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Pair potentials based on ab initio calculation are used to simulate the structural properties of R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu). The calculated lattice constants of R2Fe17 (R = Ce, Pr, Nd, Sin) with Th2Zn17 structure and R2Fe17 (R Y, Ho, Er, Tm, Lu) with Th2Ni17 structure are in good agreement with experiment. The site preference of N atoms in Nd2Fe17 and the structure of Nd2Fe17Nx are close to experimental results. Simultaneously, the increase of the Curie temperature of Nd2Fe17Nx with N is explained qualitatively by the exchange interaction model. All the above results indicate that simple pair potentials are valid for studying the structural properties of these kinds of anisotropy materials and some related nitrides. [References: 27]

机译：基于从头算的对电位用于模拟R2Fe17的结构特性（R = Y，Ce，Pr，Nd，Sm，Gd，Tb，Dy，Ho，Er，Tm，Lu）。具有Th2Zn17结构的R2Fe17（R = Ce，Pr，Nd，Sin）和具有Th2Ni17结构的R2Fe17（R Y，Ho，Er，Tm，Lu）的计算晶格常数与实验吻合良好。 Nd2Fe17中N原子的位置偏爱和Nd2Fe17Nx的结构接近实验结果。同时，通过交换相互作用模型定性地解释了Nd2Fe17Nx居里温度随N的升高。以上所有结果表明，简单的配对势对于研究这类各向异性材料和一些相关氮化物的结构性质是有效的。 [参考：27]

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《Modelling and simulation in materials science and engineering》 |2002年第4期|共11页
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Hao SQ.; Chen NX.; Shen J.;
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1. Ab Initio Study on The Influence of Spin State upon Bonding and Interaction in Fe-COBondCovalenciesinR2BaCuO5(R=Sm,Gd,Dy,Ho,Y,Er,Tm,Yb,Lu) [J] . 高等学校化学研究：英文版 . 1999,第002期
2. Atomistic study of rare-earth compounds R2Fe17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx [J] . Hao SQ., Chen NX., Shen J. Modelling and simulation in materials science and engineering . 2002,第4期

机译：稀土化合物R2Fe17（R = Y，Ce，Pr，Nd，Sm，Gd，Tb，Dy，Ho，Er，Tm，Lu）和Nd2Fe17Nx的原子研究
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机译：X射线吸收光谱的磁圆二色性 RE2Fe14B化合物中的稀土L2,3边缘（RE = La，pr，Nd，sm，Gd，Tb，Dy， Ho，Er，Tm，Yb和Lu）

Atomistic study of rare-earth compounds R2Fe17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx

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