铟-镧系元素(La,Ce,Pr和Nd)金属间化合物磁学和热力学性质的第一性原理计算

doi:10.11896/cldb.18110137

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Abstract At high burnup, fission product lanthanide accumulate is substantial and obviously contributes to fuel-cladding chemical interaction upon migration to the Fe-based cladding interface. By doping with specific elements into the fuel alloy, the lanthanide accumulates may be precipitated into stable, non-migratory, and non-reactive phases within the fuel and thus significantly reduce and/or delay the onset of fuel-cladding chemical interaction. Experimentally, indium has been selected as the fuel dopant due to several attractive properties, such as its compatibility with the fuel, chemical inertness with cladding materials and reactivity with the lanthanides. In this study, first-principles calculations were performed to investigate ground-state properties of the indium-lanthanides (La, Ce, Pr and Nd) intermetallic compounds. The electronic and magnetic properties of InLa, CeIn₃, αInPr and In₃Nd have been calculated in the presence of spin-orbit coupling, and anti-ferromagnetic ground state structures have been found to be the most stable phases for these compounds. In addition, the thermodynamic properties of these four compounds at given temperatures and pressures have been calculated. The study may lead to a better understanding of the function of indium of binding and stabilizing lanthanide fission products.

Key words： indium lanthanide magnetic thermodynamic properties first-principles calculation

Published: 03 January 2020

CLC number:

TB30

About author:: Yun Xuis currently a master at the school of Materials Science and Engineering, Shanghai University. Her research has focused on: based on the first-principles calculations to study the interaction of indium with the fission product lanthanides of metal nuclear fuel and the physical and chemical properties of the product;Zhaochun Zhang, associate professor of materials scie-nce and engineering at Shanghai University, received his Ph. D. in 1998 under Prof. Ruiwu Peng at Shanghai Institute of Metallurgy Research, Chinese Academy of Sciences. His current research interests are the pre-paration and study of metal and semiconductor nanoparticles and use of experimental methods for better understanding of the properties of physical chemistry, and design of the low dimensional carbon materials on the basis of ab initio theory.

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	XU Yun
	ZHANG Zhaochun
	GUO Haibo
	XIE Yaoping

Cite this article:

XU Yun,ZHANG Zhaochun,GUO Haibo, et al. Magnetic and Thermodynamic Properties of Indium-Lanthanides (La, Ce, Pr and Nd) Intermetallic Compounds: First-principles Calculation[J]. Materials Reports, 2020, 34(2): 2093-2099.

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http://www.mater-rep.com/EN/10.11896/cldb.18110137 OR http://www.mater-rep.com/EN/Y2020/V34/I2/2093

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