The structure properties, defect stability and excess properties in Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites

doi:10.1016/j.jallcom.2019.07.251

	The structure properties, defect stability and excess properties in Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites
	Teng, Yuancheng 1,2; Yang, Xiaoyong 1,2; Wu, Lang 1,2; Wang, Lili 3; Zhang, Tongmin4 ; Zhao, Xiaofeng 1,2; Li, Yuxiang 1,2
刊名	JOURNAL OF ALLOYS AND COMPOUNDS
	2019-10-25
卷号	806 页码:113-119
关键词	Monazite Am First principles calculations Defect stability Excess property
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2019.07.251
通讯作者	Li, Yuxiang(liyuxiang@swust.edu.cn)
英文摘要	Understanding how minor actinides affect the synroc stability is very important for waste management. After a careful review of literature, however, existing reports did not reach a satisfactory level on the effect of minor actinides on monazite structural properties. In this study, the electronic properties, structures, defect formation energies and excess properties of Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites were investigated by first principles calculations. The calculation results indicate that the inner shell Am-5f orbital can participate in chemical bonding with O-2p orbital in all considered monazites. By analyzing their structures, we find the lengths of Am-O bond in Ln-monazite from La to Gd are gradually shortened, resulting in the shrinkage of [AmO9] polyhedron along the lanthanides, which is different from the evolution of their lattice parameters. This shrinkage plays an important role in the Am defect stability. For instance, the calculated vacancy defect formation energy reveals that the Am has a stronger binding energy in Gd-monazite, making it more difficult to form a vacancy defect. Moreover, after analyzing the thermodynamic excess properties, we find that Am-doped NdPO4 monazite has the highest thermodynamic stability, and all the Ln(1-x)Am(x)PO(4) solid solutions can remain phase stable above 285 K. (C) 2019 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[11275158] ; National Natural Science Foundation of China[11705152] ; Longshan academic talent research supporting program of Southwest University of Science and Technology[17LZX407]
WOS关键词	DFT PLUS U ; SOLID-SOLUTIONS ; OPTICAL-PROPERTIES ; 1ST-PRINCIPLES ; LAPO4 ; PLUTONIUM ; PHASE ; STATE
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000485039800014
资助机构	National Natural Science Foundation of China ; Longshan academic talent research supporting program of Southwest University of Science and Technology
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/132756]
专题	中国科学院近代物理研究所
通讯作者	Li, Yuxiang
作者单位	1.Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Mianyang 621010, Sichuan, Peoples R China 2.Southwest Univ Sci & Technol, Sch Mat Sci & Engn, Mianyang 621010, Sichuan, Peoples R China 3.China Acad Engn Phys, Inst Comp Applicat, Mianyang 621900, Sichuan, Peoples R China 4.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Teng, Yuancheng,Yang, Xiaoyong,Wu, Lang,et al. The structure properties, defect stability and excess properties in Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,806:113-119.
APA	Teng, Yuancheng.,Yang, Xiaoyong.,Wu, Lang.,Wang, Lili.,Zhang, Tongmin.,...&Li, Yuxiang.(2019).The structure properties, defect stability and excess properties in Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites.JOURNAL OF ALLOYS AND COMPOUNDS,806,113-119.
MLA	Teng, Yuancheng,et al."The structure properties, defect stability and excess properties in Am-doped LnPO(4) (Ln = La, Ce, Nd, Sm, Eu, Gd) monazites".JOURNAL OF ALLOYS AND COMPOUNDS 806(2019):113-119.